diff options
| author | Christoph Junghans <junghans@lanl.gov> | 2019-02-23 14:59:50 -0700 |
|---|---|---|
| committer | Christoph Junghans <junghans@lanl.gov> | 2019-02-23 14:59:50 -0700 |
| commit | cfdb05877b36a95267c9e9518c624bd27fbd3874 (patch) | |
| tree | 3434d5444399512fb9461ed20804110333bceda5 | |
| parent | fc060ab13791055fb0495c0dddf9f6553efe1a92 (diff) | |
| download | fedora-review-cfdb05877b36a95267c9e9518c624bd27fbd3874.tar.gz fedora-review-cfdb05877b36a95267c9e9518c624bd27fbd3874.tar.xz fedora-review-cfdb05877b36a95267c9e9518c624bd27fbd3874.zip | |
clean up merged packages
| -rw-r--r-- | espresso/1056.patch | 214 | ||||
| -rw-r--r-- | espresso/espresso-8a021f5e8b1d508f356f4419d360bd9dfb7fec2c.tar.gz | bin | 23621395 -> 0 bytes | |||
| -rw-r--r-- | espresso/espresso.spec | 320 | ||||
| -rw-r--r-- | lammps/573.diff | 1073 | ||||
| -rw-r--r-- | lammps/594.patch | 22 | ||||
| -rw-r--r-- | lammps/lammps-patch_6Jul2017.tar.gz | bin | 85818362 -> 0 bytes | |||
| -rw-r--r-- | lammps/lammps.spec | 194 | ||||
| -rw-r--r-- | legion/229.patch | 240 | ||||
| -rw-r--r-- | legion/232.patch | 22 | ||||
| -rw-r--r-- | legion/legion-17.02.0.tar.gz | bin | 2690415 -> 0 bytes | |||
| -rw-r--r-- | legion/legion.spec | 200 | ||||
| -rw-r--r-- | spglib/spglib-1.9.9.tar.gz | bin | 1930290 -> 0 bytes | |||
| -rw-r--r-- | spglib/spglib.spec | 84 |
13 files changed, 0 insertions, 2369 deletions
diff --git a/espresso/1056.patch b/espresso/1056.patch deleted file mode 100644 index f9343e1..0000000 --- a/espresso/1056.patch +++ /dev/null @@ -1,214 +0,0 @@ -From 41ed46726836f1dd654d9c771127f9c14c2304a3 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans <junghans@votca.org> -Date: Fri, 3 Mar 2017 16:05:45 -0700 -Subject: [PATCH] cmake: install all shared libs in back in libdir - -some libraries weren't installed and the python module path -isn't in the LD_LIBRARY_PATH and hence partly revert -80ad49e954f4a6590707fd86e4fd586682ad626d ---- - CMakeLists.txt | 8 ++++++++ - src/core/CMakeLists.txt | 6 ++++-- - src/core/actor/CMakeLists.txt | 6 ++++-- - src/core/constraints/CMakeLists.txt | 2 ++ - src/core/correlators/CMakeLists.txt | 2 ++ - src/core/immersed_boundary/CMakeLists.txt | 6 ++++-- - src/core/object-in-fluid/CMakeLists.txt | 3 ++- - src/core/observables/CMakeLists.txt | 2 ++ - src/core/scafacos/CMakeLists.txt | 2 +- - src/core/shapes/CMakeLists.txt | 2 ++ - src/core/utils/CMakeLists.txt | 2 ++ - src/script_interface/CMakeLists.txt | 2 ++ - 12 files changed, 35 insertions(+), 8 deletions(-) - -diff --git a/CMakeLists.txt b/CMakeLists.txt -index cf49c40..8b20b57 100644 ---- a/CMakeLists.txt -+++ b/CMakeLists.txt -@@ -25,6 +25,10 @@ project(ESPResSo) - enable_language(CXX) - - set(PROJECT_VERSION "4.0-dev") -+string(REGEX REPLACE "^([1-9]+)\\.[0-9]+.*$" "\\1" SOVERSION "${PROJECT_VERSION}") -+if (NOT ${SOVERSION} MATCHES "^[1-9]+$") -+ message(FATAL_ERROR "Could not determind SOVERSION from ${PROJECT_VERSION}") -+endif (NOT ${SOVERSION} MATCHES "^[1-9]+$") - - ###################################################################### - # CMake internal vars -@@ -238,6 +242,10 @@ if (NOT DEFINED DATA) - set(DATA "share/espresso") - endif(NOT DEFINED DATA) - -+if (NOT DEFINED LIBDIR) -+ set(LIBDIR "lib") -+endif(NOT DEFINED LIBDIR) -+ - if (NOT DEFINED BINDIR) - set(BINDIR "bin") - endif(NOT DEFINED BINDIR) -diff --git a/src/core/CMakeLists.txt b/src/core/CMakeLists.txt -index 9982a54..1ff96ed 100644 ---- a/src/core/CMakeLists.txt -+++ b/src/core/CMakeLists.txt -@@ -23,7 +23,8 @@ add_custom_target(EspressoConfig DEPENDS config-features.hpp config-features.cpp - add_dependencies(EspressoConfig myconfig) - - add_library(EspressoCore SHARED ${EspressoCore_SRC} config-features.cpp config-version.cpp) --install(TARGETS EspressoCore LIBRARY DESTINATION ${PYTHON_INSTDIR}) -+install(TARGETS EspressoCore LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(EspressoCore PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(EspressoCore EspressoConfig) - - target_link_libraries(EspressoCore ${LIBRARIES} Actor ObjectInFluid ImmersedBoundary Shapes Constraints EspressoUtils Correlators Observables) -@@ -43,7 +44,8 @@ if(CUDA) - cuda_include_directories(${CMAKE_CURRENT_BINARY_DIR}) - - cuda_add_library(EspressoCuda SHARED ${EspressoCuda_SRC}) -- install(TARGETS EspressoCuda DESTINATION ${PYTHON_INSTDIR}) -+ install(TARGETS EspressoCuda DESTINATION ${LIBDIR}) -+ set_target_properties(EspressoCuda PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(EspressoCuda EspressoConfig) - - set_target_properties(EspressoCuda PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/actor/CMakeLists.txt b/src/core/actor/CMakeLists.txt -index 0421243..274c412 100644 ---- a/src/core/actor/CMakeLists.txt -+++ b/src/core/actor/CMakeLists.txt -@@ -1,7 +1,8 @@ - file(GLOB Actor_SRC *.cpp) - - add_library(Actor SHARED ${Actor_SRC}) --install(TARGETS Actor LIBRARY DESTINATION ${PYTHON_INSTDIR} ARCHIVE DESTINATION ${PYTHON_INSTDIR}) -+install(TARGETS Actor LIBRARY DESTINATION ${LIBDIR} ARCHIVE DESTINATION ${LIBDIR}) -+set_target_properties(Actor PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(Actor EspressoConfig) - - set_target_properties(Actor PROPERTIES MACOSX_RPATH TRUE) -@@ -9,7 +10,8 @@ set_target_properties(Actor PROPERTIES MACOSX_RPATH TRUE) - if(CUDA) - file(GLOB ActorCuda_SRC *.cu) - cuda_add_library(ActorCuda SHARED ${ActorCuda_SRC}) -- install(TARGETS ActorCuda DESTINATION ${PYTHON_INSTDIR}) -+ install(TARGETS ActorCuda DESTINATION ${LIBDIR}) -+ set_target_properties(ActorCuda PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(ActorCuda EspressoConfig) - - add_dependencies(Actor ActorCuda) -diff --git a/src/core/constraints/CMakeLists.txt b/src/core/constraints/CMakeLists.txt -index 0f5c043..5bb414c 100644 ---- a/src/core/constraints/CMakeLists.txt -+++ b/src/core/constraints/CMakeLists.txt -@@ -1,4 +1,6 @@ - file(GLOB Constraints_SRC Constraint.cpp) - add_library(Constraints SHARED ${Constraints_SRC}) -+install(TARGETS Constraints LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(Constraints PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(Constraints EspressoConfig) - set_target_properties(Constraints PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/correlators/CMakeLists.txt b/src/core/correlators/CMakeLists.txt -index c5ff02f..3eaf37f 100644 ---- a/src/core/correlators/CMakeLists.txt -+++ b/src/core/correlators/CMakeLists.txt -@@ -1,4 +1,6 @@ - file(GLOB Correlators_SRC *.?pp) - add_library(Correlators SHARED ${Correlators_SRC}) -+install(TARGETS Correlators LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(Correlators PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(Correlators EspressoConfig) - set_target_properties(Correlators PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/immersed_boundary/CMakeLists.txt b/src/core/immersed_boundary/CMakeLists.txt -index ec7fb85..d41473e 100644 ---- a/src/core/immersed_boundary/CMakeLists.txt -+++ b/src/core/immersed_boundary/CMakeLists.txt -@@ -1,13 +1,15 @@ - file(GLOB ImmersedBoundary_SRC *.cpp) - add_library(ImmersedBoundary SHARED ${ImmersedBoundary_SRC}) - set_target_properties(ImmersedBoundary PROPERTIES MACOSX_RPATH TRUE) --install(TARGETS ImmersedBoundary LIBRARY DESTINATION ${PYTHON_INSTDIR} ARCHIVE DESTINATION ${PYTHON_INSTDIR}) -+install(TARGETS ImmersedBoundary LIBRARY DESTINATION ${LIBDIR} ARCHIVE DESTINATION ${LIBDIR}) -+set_target_properties(ImmersedBoundary PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(ImmersedBoundary EspressoConfig) - - if(CUDA) - file(GLOB ImmersedBoundaryCuda_SRC *.cu) - cuda_add_library(ImmersedBoundaryCuda SHARED ${ImmersedBoundaryCuda_SRC}) -- install(TARGETS ImmersedBoundaryCuda DESTINATION ${PYTHON_INSTDIR}) -+ install(TARGETS ImmersedBoundaryCuda DESTINATION ${LIBDIR}) -+ set_target_properties(ImmersedBoundaryCuda PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(ImmersedBoundaryCuda EspressoConfig) - - set_target_properties(ImmersedBoundaryCuda PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/object-in-fluid/CMakeLists.txt b/src/core/object-in-fluid/CMakeLists.txt -index 7154486..cb64b91 100644 ---- a/src/core/object-in-fluid/CMakeLists.txt -+++ b/src/core/object-in-fluid/CMakeLists.txt -@@ -1,5 +1,6 @@ - file(GLOB ObjectInFluid_SRC *.cpp) - add_library(ObjectInFluid SHARED ${ObjectInFluid_SRC}) --install(TARGETS ObjectInFluid LIBRARY DESTINATION ${PYTHON_INSTDIR} ARCHIVE DESTINATION ${PYTHON_INSTDIR}) -+install(TARGETS ObjectInFluid LIBRARY DESTINATION ${LIBDIR} ARCHIVE DESTINATION ${LIBDIR}) -+set_target_properties(ObjectInFluid PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(ObjectInFluid EspressoConfig) - set_target_properties(ObjectInFluid PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/observables/CMakeLists.txt b/src/core/observables/CMakeLists.txt -index 9813d86..573a362 100644 ---- a/src/core/observables/CMakeLists.txt -+++ b/src/core/observables/CMakeLists.txt -@@ -1,4 +1,6 @@ - file(GLOB Observables_SRC *.?pp) - add_library(Observables SHARED ${Observables_SRC}) -+install(TARGETS Observables LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(Observables PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(Observables EspressoConfig) - set_target_properties(Observables PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/scafacos/CMakeLists.txt b/src/core/scafacos/CMakeLists.txt -index 1479683..3028ca0 100644 ---- a/src/core/scafacos/CMakeLists.txt -+++ b/src/core/scafacos/CMakeLists.txt -@@ -2,7 +2,7 @@ include_directories(${SCAFACOS_INCLUDE_DIRS}) - - file(GLOB Scafacos_SRC *.cpp) - add_library(Scafacos SHARED ${Scafacos_SRC}) --install(TARGETS Scafacos DESTINATION ${PYTHON_INSTDIR}) -+install(TARGETS Scafacos DESTINATION ${PYTHON_INSTDIR}/espressomd) - add_dependencies(Scafacos EspressoConfig) - - target_link_libraries(Scafacos ${SCAFACOS_LDFLAGS}) -diff --git a/src/core/shapes/CMakeLists.txt b/src/core/shapes/CMakeLists.txt -index 0e5ecaa..b1779a9 100644 ---- a/src/core/shapes/CMakeLists.txt -+++ b/src/core/shapes/CMakeLists.txt -@@ -1,4 +1,6 @@ - file(GLOB Shapes_SRC *.cpp) - add_library(Shapes SHARED ${Shapes_SRC}) -+install(TARGETS Shapes LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(Shapes PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(Shapes EspressoConfig) - set_target_properties(Shapes PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/core/utils/CMakeLists.txt b/src/core/utils/CMakeLists.txt -index ec0f6f7..f1f76e4 100644 ---- a/src/core/utils/CMakeLists.txt -+++ b/src/core/utils/CMakeLists.txt -@@ -1,3 +1,5 @@ - file(GLOB EspressoUtils_SRC *.cpp) - add_library(EspressoUtils SHARED ${EspressoUtils_SRC}) -+install(TARGETS EspressoUtils LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(EspressoUtils PROPERTIES SOVERSION ${SOVERSION}) - set_target_properties(EspressoUtils PROPERTIES MACOSX_RPATH TRUE) -diff --git a/src/script_interface/CMakeLists.txt b/src/script_interface/CMakeLists.txt -index 8aff034..259e8ee 100644 ---- a/src/script_interface/CMakeLists.txt -+++ b/src/script_interface/CMakeLists.txt -@@ -28,6 +28,8 @@ if(H5MD) - ) - endif(H5MD) - add_library(EspressoScriptInterface SHARED ${EspressoScriptInterface_SRC}) -+install(TARGETS EspressoScriptInterface LIBRARY DESTINATION ${LIBDIR}) -+set_target_properties(EspressoScriptInterface PROPERTIES SOVERSION ${SOVERSION}) - add_dependencies(EspressoScriptInterface EspressoConfig EspressoConfig) - set_target_properties(EspressoScriptInterface PROPERTIES MACOSX_RPATH TRUE) - target_link_libraries(EspressoScriptInterface EspressoCore) --- -2.10.2 - diff --git a/espresso/espresso-8a021f5e8b1d508f356f4419d360bd9dfb7fec2c.tar.gz b/espresso/espresso-8a021f5e8b1d508f356f4419d360bd9dfb7fec2c.tar.gz Binary files differdeleted file mode 100644 index 1d44e63..0000000 --- a/espresso/espresso-8a021f5e8b1d508f356f4419d360bd9dfb7fec2c.tar.gz +++ /dev/null diff --git a/espresso/espresso.spec b/espresso/espresso.spec deleted file mode 100644 index 9025402..0000000 --- a/espresso/espresso.spec +++ /dev/null @@ -1,320 +0,0 @@ -%global git 1 -%global commit 8a021f5e8b1d508f356f4419d360bd9dfb7fec2c -%global shortcommit %(c=%{commit}; echo ${c:0:7}) - -%if 0%{?fedora} > 12 || 0%{?rhel} > 6 -%global with_python3 1 -%else -%{!?python_sitearch: %global python_sitearch %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib(1)")} -%endif - -### TESTSUITE ### -# The testsuite currently fails only on the buildsystem, but works localy. -# So to easy enable/disable the testsuite, I introduce the following -# variables: -# -# * MPICH: if '1' enable mpich -# * OPENMPI: if '1' enable openmpi -%global MPICH 0 -%global OPENMPI 0 - -Name: espresso -Version: 4.0 -Release: 0.2.20170228git%{shortcommit}%{?dist} -Summary: Extensible Simulation Package for Research on Soft matter - -License: GPLv3+ -URL: http://espressomd.org -%if %{git} -Source0: https://github.com/%{name}md/%{name}/archive/%{commit}/%{name}-%{commit}.tar.gz -%else -Source0: http://download.savannah.gnu.org/releases/espressomd/espresso-%{version}.tar.gz -%endif -# PATCH-FIX-UPSTREAM - 1056.patch - fix install -Patch0: https://patch-diff.githubusercontent.com/raw/espressomd/espresso/pull/1056.patch - - -BuildRequires: cmake -BuildRequires: Cython -BuildRequires: fftw-devel -BuildRequires: numpy -BuildRequires: python-devel -BuildRequires: boost-devel -BuildRequires: mpich-devel -BuildRequires: boost-mpich-devel -BuildRequires: openmpi-devel -BuildRequires: boost-openmpi-devel - -Requires: numpy -Requires: %{name}-common = %{version}-%{release} - -%description -ESPResSo can perform Molecular Dynamics simulations of bead-spring models -in various ensembles ((N,V,E), (N,V,T), and (N,p,T)). -ESPResSo contains a number of advanced algorithms, e.g. - * DPD thermostat (for hydrodynamics) - * P3M, MMM2D, MMM1D, ELC for electrostatic interactions - * Lattice-Boltzmann for hydrodynamics - -%package common -Summary: Common files for %{name} packages -BuildArch: noarch -Requires: %{name}-common = %{version}-%{release} -%description common -ESPResSo can perform Molecular Dynamics simulations of bead-spring models -in various ensembles ((N,V,E), (N,V,T), and (N,p,T)). -ESPResSo contains a number of advanced algorithms, e.g. - * DPD thermostat (for hydrodynamics) - * P3M, MMM2D, MMM1D, ELC for electrostatic interactions - * Lattice-Boltzmann for hydrodynamics -This package contains the license file and data files shared between the -sub-packages of %{name}. - -%package devel -Summary: Development package for %{name} packages -Requires: python2-%{name}-openmpi = %{version}-%{release} -Requires: python2-%{name}-mpich = %{version}-%{release} -%description devel -ESPResSo can perform Molecular Dynamics simulations of bead-spring models -in various ensembles ((N,V,E), (N,V,T), and (N,p,T)). -ESPResSo contains a number of advanced algorithms, e.g. - * DPD thermostat (for hydrodynamics) - * P3M, MMM2D, MMM1D, ELC for electrostatic interactions - * Lattice-Boltzmann for hydrodynamics -This package contains the development libraries of %{name}. - -%package -n python2-%{name}-openmpi -Requires: %{name}-common = %{version}-%{release} -Summary: Extensible Simulation Package for Research on Soft matter -Provides: %{name}-openmpi = %{version}-%{release} -Obsoletes: %{name}-openmpi < 3.3.0-12 -%description -n python2-%{name}-openmpi -ESPResSo can perform Molecular Dynamics simulations of bead-spring models -in various ensembles ((N,V,E), (N,V,T), and (N,p,T)). -ESPResSo contains a number of advanced algorithms, e.g. - * DPD thermostat (for hydrodynamics) - * P3M, MMM2D, MMM1D, ELC for electrostatic interactions - * Lattice-Boltzmann for hydrodynamics - -This package contains %{name} compiled against Open MPI. - - -%package -n python2-%{name}-mpich -Requires: %{name}-common = %{version}-%{release} -Summary: Extensible Simulation Package for Research on Soft matter -Provides: %{name}-mpich2 = %{version}-%{release} -Obsoletes: %{name}-mpich2 < 3.1.1-3 -Provides: %{name}-mpich = %{version}-%{release} -Obsoletes: %{name}-mpich < 3.3.0-12 -%description -n python2-%{name}-mpich -ESPResSo can perform Molecular Dynamics simulations of bead-spring models -in various ensembles ((N,V,E), (N,V,T), and (N,p,T)). -ESPResSo contains a number of advanced algorithms, e.g. - * DPD thermostat (for hydrodynamics) - * P3M, MMM2D, MMM1D, ELC for electrostatic interactions - * Lattice-Boltzmann for hydrodynamics - -This package contains %{name} compiled against MPICH2. - - -%prep -%if %{git} -%setup -q -n espresso-%{commit} -%else -%setup -q -%endif -%patch0 -p1 -find . -name "*.[ch]pp" -exec chmod -x {} \; -chmod -x AUTHORS COPYING README NEWS ChangeLog -mkdir openmpi_build mpich_build - -%build -%global defopts \\\ - -DWITH_PYTHON=ON \\\ - -DWITH_TESTS=ON \\\ - -DWITH_SCAFACOS=ON \\\ - -DCMAKE_SKIP_RPATH:BOOL=ON \\\ - -DCMAKE_SKIP_BUILD_RPATH:BOOL=ON \\\ - -DINSTALL_PYPRESSO=OFF - -# Build OpenMPI version -#see #756141 to understand why MPI_C_LIBRARIES needs to be set -%{_openmpi_load} -pushd openmpi_build -%{cmake} \ - %{defopts} \ - -DLIBDIR=${MPI_LIB} \ - -DPYTHON_INSTDIR=${MPI_PYTHON2_SITEARCH} \ - -DMPI_C_LIBRARIES=${MPI_LIB}/libmpi.so \ - .. -%make_build -popd -%{_openmpi_unload} - -# Build mpich version -%{_mpich_load} -pushd mpich_build -%{cmake} \ - %{defopts} \ - -DLIBDIR=${MPI_LIB} \ - -DPYTHON_INSTDIR=${MPI_PYTHON2_SITEARCH} \ - -DMPI_C_LIBRARIES=${MPI_LIB}/libmpi.so \ - .. -%make_build -popd -%{_mpich_unload} - -%install -# first install mpi files and move around because MPI_SUFFIX above doesn't -# work yet (will be fixed in a new version) -%{_openmpi_load} -pushd openmpi_build -%make_install -popd -%{_openmpi_unload} - -%{_mpich_load} -pushd mpich_build -%make_install -popd -%{_mpich_unload} -find %{buildroot}%{_prefix} -name "*.so" -exec chmod +x {} \; -find %{buildroot}%{_prefix} -name "gen_pxiconfig" -exec chmod +x {} \; - -%check -# test openmpi? -%if 0%{?OPENMPI} -%{_openmpi_load} -pushd openmpi_build -make check || cat testsuite/runtest.log || : -popd -%{_openmpi_unload} -%endif - -# test mpich? -%if 0%{?MPICH} -%{_mpich_load} -pushd mpich_build -make check || cat testsuite/runtest.log || : -popd -%{_mpich_unload} -%endif - -%files common -%doc AUTHORS README NEWS ChangeLog -%license COPYING - -%files devel -%{_libdir}/*/lib/lib*.so - -%files -n python2-%{name}-openmpi -%{_libdir}/openmpi/lib/lib*.so.* -%{python_sitearch}/openmpi/%{name}md - -%files -n python2-%{name}-mpich -%{_libdir}/mpich/lib/lib*.so.* -%{python_sitearch}/mpich/%{name}md - -%changelog -* Sun Mar 05 2017 Christoph Junghans <junghans@votca.org> - 4.0-0.2.20170228git8a021f5 -- Dropped 1042.patch, merged upstream -- Add 1056.patch to fix install - -* Thu Feb 16 2017 Christoph Junghans <junghans@votca.org> - 4.0-0.1.20170220git7a9ac74 -- Bump to version 4.0 git version -- Drop cypthon patch, incl. upstream -- Add 1042.patch from upstream - -* Fri Feb 10 2017 Fedora Release Engineering <releng@fedoraproject.org> - 3.3.0-11 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_26_Mass_Rebuild - -* Fri Oct 21 2016 Orion Poplawski <orion@cora.nwra.com> - 3.3.0-10 -- Rebuild for openmpi 2.0 - -* Wed Feb 03 2016 Fedora Release Engineering <releng@fedoraproject.org> - 3.3.0-9 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_24_Mass_Rebuild - -* Tue Sep 15 2015 Orion Poplawski <orion@cora.nwra.com> - 3.3.0-8 -- Rebuild for openmpi 1.10.0 - -* Sat Aug 15 2015 Zbigniew Jędrzejewski-Szmek <zbyszek@in.waw.pl> - 3.3.0-7 -- Rebuild for MPI provides - -* Sun Jul 26 2015 Sandro Mani <manisandro@gmail.com> - 3.3.0-6 -- Rebuild for RPM MPI Requires Provides Change - -* Wed Jun 17 2015 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.0-5 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_23_Mass_Rebuild - -* Sat May 02 2015 Kalev Lember <kalevlember@gmail.com> - 3.3.0-4 -- Rebuilt for GCC 5 C++11 ABI change - -* Thu Mar 12 2015 Thomas Spura <tomspur@fedoraproject.org> - 3.3.0-3 -- Rebuild for changed mpich libraries -- Added patch for building with cython-0.22 -- Remove group tag - -* Sat Aug 16 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.3.0-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild - -* Mon Aug 11 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.3.0-1 -- update to 3.3.0 - -* Sat Jun 07 2014 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.2.0-4 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_21_Mass_Rebuild - -* Wed May 28 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.2.0-3 -- Rebuilt for https://fedoraproject.org/wiki/Changes/f21tcl86 - -* Sun May 25 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.2.0-2 -- run autoreconf in %%build to support aarch64 - -* Sat May 24 2014 Thomas Spura <tomspur@fedoraproject.org> - 3.2.0-1 -- update to 3.2.0 - -* Wed May 21 2014 Jaroslav Škarvada <jskarvad@redhat.com> - 3.1.1-6 -- Rebuilt for https://fedoraproject.org/wiki/Changes/f21tcl86 - -* Sat Feb 22 2014 Deji Akingunola <dakingun@gmail.com> - 3.1.1-5 -- Rebuild for mpich-3.1 - -* Sat Aug 03 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.1.1-4 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild - -* Sat Jul 20 2013 Deji Akingunola <dakingun@gmail.com> - 3.1.1-3 -- Rename mpich2 sub-packages to mpich and rebuild for mpich-3.0 - -* Wed Feb 13 2013 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.1.1-2 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_19_Mass_Rebuild - -* Wed Nov 14 2012 Thomas Spura <tomspur@fedoraproject.org> - 3.1.1-1 -- rebuild for newer mpich2 -- update to new version -- disable tk per upstream request -- drop patch - -* Thu Jul 19 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.0.2-4 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_18_Mass_Rebuild - -* Fri Jan 13 2012 Fedora Release Engineering <rel-eng@lists.fedoraproject.org> - 3.0.2-3 -- Rebuilt for https://fedoraproject.org/wiki/Fedora_17_Mass_Rebuild - -* Wed Oct 26 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.2-2 -- add missing BR autoconf/automake -- use _isa where possible -- use general tclsh shebang -- build --with-tk - -* Thu Oct 6 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.2-1 -- update to new version -- introduce configure_mpi - -* Sun Sep 25 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.1-3 -- use correct MPI_SUFFIX -- don't install library as upstream doesn't support it anymore - -* Sun Sep 25 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.1-2 -- correctly install into _libdir/openmpi and not _libdir/name-openmpi - -* Fri Sep 16 2011 Thomas Spura <tomspur@fedoraproject.org> - 3.0.1-1 -- initial packaging diff --git a/lammps/573.diff b/lammps/573.diff deleted file mode 100644 index 45ad3b4..0000000 --- a/lammps/573.diff +++ /dev/null @@ -1,1073 +0,0 @@ -diff --git a/.gitignore b/.gitignore -index 74e511515e..50b970249a 100644 ---- a/.gitignore -+++ b/.gitignore -@@ -32,3 +32,11 @@ log.cite - .Trashes - ehthumbs.db - Thumbs.db -+ -+#cmake -+/build* -+/CMakeCache.txt -+/CMakeFiles/ -+/Makefile -+/cmake_install.cmake -+/lmp -diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt -new file mode 100644 -index 0000000000..15a87b7f6e ---- /dev/null -+++ b/cmake/CMakeLists.txt -@@ -0,0 +1,542 @@ -+######################################## -+# CMake build system -+# This file is part of LAMMPS -+# Created by Christoph Junghans and Richard Berger -+cmake_minimum_required(VERSION 3.1) -+ -+project(lammps) -+set(SOVERSION 0) -+set(LAMMPS_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../src) -+set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_SOURCE_DIR}/../lib) -+set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) -+ -+#To not conflict with old Makefile build system, we build everything here -+file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) -+file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) -+list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) -+ -+# Cmake modules/macros are in a subdirectory to keep this file cleaner -+set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR}/Modules) -+ -+if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) -+ #release comes with -O3 by default -+ set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) -+endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_C_FLAGS) -+ -+foreach(STYLE_FILE style_angle.h style_atom.h style_body.h style_bond.h style_command.h style_compute.h style_dihedral.h style_dump.h -+ style_fix.h style_improper.h style_integrate.h style_kspace.h style_minimize.h style_nbin.h style_npair.h style_nstencil.h -+ style_ntopo.h style_pair.h style_reader.h style_region.h) -+ if(EXISTS ${LAMMPS_SOURCE_DIR}/${STYLE_FILE}) -+ message(FATAL_ERROR "There is a ${STYLE_FILE} in ${LAMMPS_SOURCE_DIR}, please clean up the source directory first") -+ endif() -+endforeach() -+ -+enable_language(CXX) -+ -+###################################################################### -+# compiler tests -+# these need ot be done early (before further tests). -+##################################################################### -+include(CheckCCompilerFlag) -+ -+######################################################################## -+# User input options # -+######################################################################## -+option(BUILD_SHARED_LIBS "Build shared libs" OFF) -+option(INSTALL_LIB "Install lammps library and header" ON) -+include(GNUInstallDirs) -+ -+set(LAMMPS_LINK_LIBS) -+option(ENABLE_MPI "Build MPI version" OFF) -+if(ENABLE_MPI) -+ find_package(MPI REQUIRED) -+ include_directories(${MPI_C_INCLUDE_PATH}) -+ list(APPEND LAMMPS_LINK_LIBS ${MPI_CXX_LIBRARIES}) -+ option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF) -+ if(LAMMPS_LONGLONG_TO_LONG) -+ add_definitions(-DLAMMPS_LONGLONG_TO_LONG) -+ endif() -+else() -+ file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c) -+ list(APPEND LIB_SOURCES ${MPI_SOURCES}) -+ include_directories(${LAMMPS_SOURCE_DIR}/STUBS) -+endif() -+ -+set(LAMMPS_SIZE_LIMIT "LAMMPS_SMALLBIG" CACHE STRING "Lammps size limit") -+set_property(CACHE LAMMPS_SIZE_LIMIT PROPERTY STRINGS LAMMPS_SMALLBIG LAMMPS_BIGBIG LAMMPS_SMALLSMALL) -+add_definitions(-D${LAMMPS_SIZE_LIMIT}) -+ -+set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS") -+add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) -+ -+option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) -+ -+option(ENABLE_TESTING "Enable testing" OFF) -+if(ENABLE_TESTING) -+ enable_testing() -+endif(ENABLE_TESTING) -+ -+option(ENABLE_ALL "Build all default packages" OFF) -+set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR -+ KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ -+ REAX REPLICA RIGID SHOCK SNAP SRD) -+set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS -+ USER-ATC USER-AWPMD USER-CGDNA -+ USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF -+ USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC -+ USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD -+ USER-SMTBQ USER-SPH USER-TALLY USER-VTK USER-QUIP USER-QMMM) -+set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) -+foreach(PKG ${DEFAULT_PACKAGES}) -+ option(ENABLE_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) -+endforeach() -+foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) -+ option(ENABLE_${PKG} "Build ${PKG} Package" OFF) -+endforeach() -+ -+macro(pkg_depends PKG1 PKG2) -+ if(ENABLE_${PKG1} AND NOT ENABLE_${PKG2}) -+ message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") -+ endif() -+endmacro() -+ -+pkg_depends(MPIIO MPI) -+pkg_depends(QEQ MANYBODY) -+pkg_depends(USER-ATC MANYBODY) -+pkg_depends(USER-H5MD MPI) -+pkg_depends(USER-LB MPI) -+pkg_depends(USER-MISC MANYBODY) -+pkg_depends(USER-PHONON KSPACE) -+ -+if(ENABLE_BODY AND ENABLE_POEMS) -+ message(FATAL_ERROR "BODY and POEMS cannot be enabled at the same time") -+endif() -+ -+###################################################### -+# packages with special compiler needs or external libs -+###################################################### -+if(ENABLE_REAX OR ENABLE_MEAM OR ENABLE_USER-QUIP OR ENABLE_USER-QMMM) -+ enable_language(Fortran) -+endif() -+ -+if(ENABLE_KOKKOS OR ENABLE_MSCG) -+ # starting with CMake 3.1 this is all you have to do to enforce C++11 -+ set(CMAKE_CXX_STANDARD 11) # C++11... -+ set(CMAKE_CXX_STANDARD_REQUIRED ON) #...is required... -+ set(CMAKE_CXX_EXTENSIONS OFF) #...without compiler extensions like gnu++11 -+endif() -+ -+if(ENABLE_USER-OMP OR ENABLE_KOKKOS OR ENABLE_USER-INTEL) -+ find_package(OpenMP REQUIRED) -+ set (CMAKE_C_FLAGS "${CMAKE_C_FLAGS} ${OpenMP_C_FLAGS}") -+ set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") -+endif() -+ -+if(ENABLE_KSPACE) -+ set(FFT "KISSFFT" CACHE STRING "FFT library for KSPACE package") -+ set_property(CACHE FFT PROPERTY STRINGS KISSFFT FFTW3 MKL FFTW2) -+ if(NOT FFT STREQUAL "KISSFFT") -+ find_package(${FFT} REQUIRED) -+ add_definitions(-DFFT_${FFT}) -+ include_directories(${${FFT}_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) -+ endif() -+ set(PACK_OPTIMIZATION "PACK_ARRAY" CACHE STRING "Optimization for FFT") -+ set_property(CACHE PACK_OPTIMIZATION PROPERTY STRINGS PACK_ARRAY PACK_POINTER PACK_MEMCPY) -+ if(NOT PACK_OPTIMIZATION STREQUAL "PACK_ARRAY") -+ add_definitions(-D${PACK_OPTIMIZATION}) -+ endif() -+endif() -+ -+if(ENABLE_MISC) -+ option(LAMMPS_XDR "include XDR compatibility files for doing particle dumps in XTC format" OFF) -+ if(LAMMPS_XDR) -+ add_definitions(-DLAMMPS_XDR) -+ endif() -+endif() -+ -+if(ENABLE_MSCG OR ENABLE_USER-ATC OR ENABLE_USER-AWPMD OR ENABLE_USER-QUIP) -+ find_package(LAPACK) -+ if(LAPACK_FOUND) -+ list(APPEND LAMMPS_LINK_LIBS ${LAPACK_LIBRARIES}) -+ else() -+ enable_language(Fortran) -+ file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/*.f) -+ list(APPEND LIB_SOURCES ${LAPACK_SOURCES}) -+ endif() -+endif() -+ -+if(ENABLE_PYTHON) -+ find_package(PythonInterp REQUIRED) -+ find_package(PythonLibs REQUIRED) -+ add_definitions(-DLMP_PYTHON) -+ include_directories(${PYTHON_INCLUDE_DIR}) -+ list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) -+ if(NOT PYTHON_INSTDIR) -+ execute_process(COMMAND ${PYTHON_EXECUTABLE} -+ -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" -+ OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) -+ endif() -+ install(FILES ${CMAKE_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) -+ if(NOT BUILD_SHARED_LIBS) -+ message(FATAL_ERROR "Python package need lammps to be build shared, -DBUILD_SHARED_LIBS=ON") -+ endif() -+endif() -+ -+find_package(JPEG) -+if(JPEG_FOUND) -+ add_definitions(-DLAMMPS_JPEG) -+ include_directories(${JPEG_INCLUDE_DIR}) -+ list(APPEND LAMMPS_LINK_LIBS ${JPEG_LIBRARIES}) -+endif() -+ -+find_package(PNG) -+find_package(ZLIB) -+if(PNG_FOUND AND ZLIB_FOUND) -+ include_directories(${PNG_INCLUDE_DIRS} ${ZLIB_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${PNG_LIBRARIES} ${ZLIB_LIBRARIES}) -+ add_definitions(-DLAMMPS_PNG) -+endif() -+ -+find_program(GZIP_EXECUTABLE gzip) -+find_package_handle_standard_args(GZIP REQUIRED_VARS GZIP_EXECUTABLE) -+if(GZIP_FOUND) -+ add_definitions(-DLAMMPS_GZIP) -+endif() -+ -+find_program(FFMPEG_EXECUTABLE ffmpeg) -+find_package_handle_standard_args(FFMPEG REQUIRED_VARS FFMPEG_EXECUTABLE) -+if(FFMPEG_FOUND) -+ add_definitions(-DLAMMPS_FFMPEG) -+endif() -+ -+if(ENABLE_VORONOI) -+ find_package(VORO REQUIRED) #some distros -+ include_directories(${VORO_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) -+endif() -+ -+if(ENABLE_USER-MOLFILE) -+ list(APPEND LAMMPS_LINK_LIBS ${CMAKE_DL_LIBS}) -+endif() -+ -+if(ENABLE_USER-NETCDF) -+ find_package(NetCDF REQUIRED) -+ include_directories(NETCDF_INCLUDE_DIR) -+ list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARY}) -+ add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) -+endif() -+ -+if(ENABLE_USER-SMD) -+ find_package(Eigen3 REQUIRED) -+ include_directories(${EIGEN3_INCLUDE_DIR}) -+endif() -+ -+if(ENABLE_USER-QUIP) -+ find_package(QUIP REQUIRED) -+ list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) -+endif() -+ -+if(ENABLE_USER-QMMM) -+ find_package(QE REQUIRED) -+ include_directories(${QE_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES} ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) -+endif() -+ -+if(ENABLE_USER-AWPMD) -+ include_directories(${LAMMPS_LIB_SOURCE_DIR}/awpmd/systems/interact -+ ${LAMMPS_LIB_SOURCE_DIR}/awpmd/ivutils/include) -+endif() -+ -+if(ENABLE_USER-H5MD) -+ find_package(HDF5 REQUIRED) -+ list(APPEND LAMMPS_LINK_LIBS ${HDF5_LIBRARIES}) -+ include_directories(${HDF5_INCLUDE_DIRS} ${LAMMPS_LIB_SOURCE_DIR}/h5md/include) -+endif() -+ -+if(ENABLE_USER-VTK) -+ find_package(VTK REQUIRED NO_MODULE) -+ include(${VTK_USE_FILE}) -+ add_definitions(-DLAMMPS_VTK) -+ list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) -+endif() -+ -+if(ENABLE_KIM) -+ find_package(KIM REQUIRED) -+ list(APPEND LAMMPS_LINK_LIBS ${KIM_LIBRARIES}) -+ include_directories(${KIM_INCLUDE_DIRS}) -+endif() -+ -+if(ENABLE_MSCG) -+ find_package(GSL REQUIRED) -+ set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/mscg) -+ set(MSCG_TARBALL ${LAMMPS_LIB_MSCG_BIN_DIR}/MS-CG-master.zip) -+ set(LAMMPS_LIB_MSCG_BIN_DIR ${LAMMPS_LIB_MSCG_BIN_DIR}/MSCG-release-master/src) -+ if(NOT EXISTS ${LAMMPS_LIB_MSCG_BIN_DIR}) -+ if(NOT EXISTS ${MSCG_TARBALL}) -+ message(STATUS "Downloading ${MSCG_TARBALL}") -+ file(DOWNLOAD -+ https://github.com/uchicago-voth/MSCG-release/archive/master.zip -+ ${MSCG_TARBALL} SHOW_PROGRESS) #EXPECTED_MD5 cannot be due due to master -+ endif() -+ message(STATUS "Unpacking ${MSCG_TARBALL}") -+ execute_process(COMMAND ${CMAKE_COMMAND} -E tar xvf ${MSCG_TARBALL} -+ WORKING_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/mscg) -+ endif() -+ file(GLOB MSCG_SOURCES ${LAMMPS_LIB_MSCG_BIN_DIR}/*.cpp) -+ list(APPEND LIB_SOURCES ${MSCG_SOURCES}) -+ foreach(MSCG_SOURCE ${MSCG_SOURCES}) -+ set_property(SOURCE ${MSCG_SOURCE} APPEND PROPERTY COMPILE_DEFINITIONS -+ DIMENSION=3 _exclude_gromacs=1) -+ endforeach() -+ include_directories(${LAMMPS_LIB_MSCG_BIN_DIR} ${GSL_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) -+endif() -+ -+######################################################################## -+# Basic system tests (standard libraries, headers, functions, types) # -+######################################################################## -+include(CheckIncludeFile) -+foreach(HEADER math.h) -+ check_include_file(${HEADER} FOUND_${HEADER}) -+ if(NOT FOUND_${HEADER}) -+ message(FATAL_ERROR "Could not find needed header - ${HEADER}") -+ endif(NOT FOUND_${HEADER}) -+endforeach(HEADER) -+ -+set(MATH_LIBRARIES "m" CACHE STRING "math library") -+mark_as_advanced( MATH_LIBRARIES ) -+include(CheckLibraryExists) -+foreach(FUNC sin cos) -+ check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) -+ if(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) -+ message(FATAL_ERROR "Could not find needed math function - ${FUNC}") -+ endif(NOT FOUND_${FUNC}_${MATH_LIBRARIES}) -+endforeach(FUNC) -+list(APPEND LAMMPS_LINK_LIBS ${MATH_LIBRARIES}) -+ -+###################################### -+# Generate Basic Style files -+###################################### -+include(StyleHeaderUtils) -+RegisterStyles(${LAMMPS_SOURCE_DIR}) -+ -+############################################## -+# add sources of enabled packages -+############################################ -+foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) -+ if(ENABLE_${PKG}) -+ set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) -+ -+ # detects styles in package and adds them to global list -+ RegisterStyles(${${PKG}_SOURCES_DIR}) -+ -+ file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) -+ list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) -+ include_directories(${${PKG}_SOURCES_DIR}) -+ endif() -+endforeach() -+ -+############################################## -+# add lib sources of (simple) enabled packages -+############################################ -+foreach(SIMPLE_LIB REAX MEAM POEMS USER-ATC USER-AWPMD USER-COLVARS USER-H5MD -+ USER-MOLFILE USER-QMMM) -+ if(ENABLE_${SIMPLE_LIB}) -+ string(REGEX REPLACE "^USER-" "" SIMPLE_LIB "${SIMPLE_LIB}") -+ string(TOLOWER "${SIMPLE_LIB}" INC_DIR) -+ file(GLOB_RECURSE ${SIMPLE_LIB}_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.F -+ ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.c ${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}/*.cpp) -+ list(APPEND LIB_SOURCES ${${SIMPLE_LIB}_SOURCES}) -+ include_directories(${LAMMPS_LIB_SOURCE_DIR}/${INC_DIR}) -+ endif() -+endforeach() -+ -+###################################################################### -+# packages which selectively include variants based on enabled styles -+# e.g. accelerator packages -+###################################################################### -+if(ENABLE_USER-OMP) -+ set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) -+ set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp -+ ${USER-OMP_SOURCES_DIR}/thr_omp.cpp -+ ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp -+ ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp) -+ set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") -+ -+ # detects styles which have USER-OMP version -+ RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) -+ -+ get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) -+ include_directories(${USER-OMP_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_KOKKOS) -+ set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) -+ set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) -+ add_definitions(-DLMP_KOKKOS) -+ add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) -+ -+ set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src -+ ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src -+ ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src -+ ${LAMMPS_LIB_KOKKOS_BIN_DIR}) -+ include_directories(${Kokkos_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS kokkos) -+ -+ set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) -+ set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp -+ ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) -+ set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") -+ -+ # detects styles which have KOKKOS version -+ RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) -+ -+ get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) -+ include_directories(${KOKKOS_PKG_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_OPT) -+ set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) -+ set(OPT_SOURCES) -+ set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") -+ -+ # detects styles which have OPT version -+ RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) -+ -+ get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${OPT_SOURCES}) -+ include_directories(${OPT_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_USER-INTEL) -+ set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL) -+ set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/intel_preprocess.h -+ ${USER-INTEL_SOURCES_DIR}/intel_buffers.h -+ ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp -+ ${USER-INTEL_SOURCES_DIR}/math_extra_intel.h -+ ${USER-INTEL_SOURCES_DIR}/nbin_intel.h -+ ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp -+ ${USER-INTEL_SOURCES_DIR}/npair_intel.h -+ ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp -+ ${USER-INTEL_SOURCES_DIR}/intel_simd.h -+ ${USER-INTEL_SOURCES_DIR}/intel_intrinsics.h) -+ -+ set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") -+ -+ # detects styles which have USER-INTEL version -+ RegisterStylesExt(${USER-INTEL_SOURCES_DIR} opt USER-INTEL_SOURCES) -+ -+ get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) -+ -+ list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) -+ include_directories(${USER-INTEL_SOURCES_DIR}) -+endif() -+ -+if(ENABLE_GPU) -+ find_package(CUDA REQUIRED) -+ find_program(BIN2C bin2c) -+ if(NOT BIN2C) -+ message(FATAL_ERROR "Couldn't find bin2c") -+ endif() -+ include_directories(${CUDA_INCLUDE_DIRS}) -+ list(APPEND LAMMPS_LINK_LIBS ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) -+ set(GPU_PREC "SINGLE_DOUBLE" CACHE STRING "Lammps gpu precision size") -+ set_property(CACHE GPU_PREC PROPERTY STRINGS SINGLE_DOUBLE SINGLE_SINGLE DOUBLE_DOUBLE) -+ add_definitions(-D_${GPU_PREC}) -+ add_definitions(-DNV_KERNEL -DUCL_CUDADR) -+ option(CUDPP_OPT "Enable CUDPP_OPT" ON) -+ -+ set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) -+ set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h) -+ -+ set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") -+ -+ # detects styles which have GPU version -+ RegisterStylesExt(${GPU_SOURCES_DIR} opt GPU_SOURCES) -+ -+ get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) -+ -+ file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cpp) -+ file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_SOURCE_DIR}/gpu/*.cu) -+ file(GLOB_RECURSE GPU_NOT_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) -+ list(REMOVE_ITEM GPU_LIB_CU ${GPU_NOT_LIB_CU}) -+ include_directories(${GPU_SOURCES_DIR} ${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) -+ if(CUDPP_OPT) -+ include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) -+ add_definitions(-DCUDPP_OPT) -+ file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cpp) -+ file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/*.cu) -+ endif() -+ cuda_compile(GPU_OBJS ${GPU_LIB_CU} ${GPU_LIB_CUDPP_CU} OPTIONS $<$<BOOL:${BUILD_SHARED_LIBS}>:-Xcompiler=-fPIC>) -+ file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) -+ foreach(CU_OBJ ${GPU_OBJS}) -+ get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) -+ string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") -+ add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h -+ COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h -+ DEPENDS ${CU_OBJ} -+ COMMENT "Generating ${CU_NAME}_cubin.h") -+ list(APPEND LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) -+ if(${CU_NAME} STREQUAL "pppm_d") #pppm_d doesn't get linked into the lib -+ set(CU_FORBIDDEN_OBJ "${CU_OBJ}") -+ endif() -+ endforeach() -+ list(REMOVE_ITEM GPU_OBJS "${CU_FORBIDDEN_OBJ}") -+ list(APPEND LIB_SOURCES ${GPU_SOURCES} ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) -+ set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${AMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") -+endif() -+ -+###################################################### -+# Generate style headers based on global list of -+# styles registered during package selection -+###################################################### -+set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) -+ -+GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) -+ -+include_directories(${LAMMPS_SOURCE_DIR}) -+include_directories(${LAMMPS_STYLE_HEADERS_DIR}) -+ -+########################################### -+# Actually add executable and lib to build -+############################################ -+add_library(lammps ${LIB_SOURCES}) -+target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) -+set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) -+if(INSTALL_LIB) -+ install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) -+ install(FILES ${LAMMPS_SOURCE_DIR}/lammps.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}) -+elseif(BUILD_SHARED_LIBS) -+ message(FATAL_ERROR "Shared library has to be installed, use -DBUILD_SHARED_LIBS=ON to install lammps with a library") -+endif() -+ -+add_executable(lmp ${LMP_SOURCES}) -+target_link_libraries(lmp lammps) -+install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) -+if(ENABLE_TESTING) -+ add_test(ShowHelp lmp -help) -+endif() -+ -+################################## -+# Print package summary -+################################## -+foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES}) -+ if(ENABLE_${PKG}) -+ message(STATUS "Building package: ${PKG}") -+ endif() -+endforeach() -diff --git a/cmake/Modules/FindFFTW2.cmake b/cmake/Modules/FindFFTW2.cmake -new file mode 100644 -index 0000000000..c77e6cf8e9 ---- /dev/null -+++ b/cmake/Modules/FindFFTW2.cmake -@@ -0,0 +1,22 @@ -+# - Find fftw2 -+# Find the native FFTW2 headers and libraries. -+# -+# FFTW2_INCLUDE_DIRS - where to find fftw2.h, etc. -+# FFTW2_LIBRARIES - List of libraries when using fftw2. -+# FFTW2_FOUND - True if fftw2 found. -+# -+ -+find_path(FFTW2_INCLUDE_DIR fftw.h) -+ -+find_library(FFTW2_LIBRARY NAMES fftw) -+ -+set(FFTW2_LIBRARIES ${FFTW2_LIBRARY}) -+set(FFTW2_INCLUDE_DIRS ${FFTW2_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set FFTW2_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(FFTW2 DEFAULT_MSG FFTW2_LIBRARY FFTW2_INCLUDE_DIR) -+ -+mark_as_advanced(FFTW2_INCLUDE_DIR FFTW2_LIBRARY ) -diff --git a/cmake/Modules/FindFFTW3.cmake b/cmake/Modules/FindFFTW3.cmake -new file mode 100644 -index 0000000000..552bcc4257 ---- /dev/null -+++ b/cmake/Modules/FindFFTW3.cmake -@@ -0,0 +1,25 @@ -+# - Find fftw3 -+# Find the native FFTW3 headers and libraries. -+# -+# FFTW3_INCLUDE_DIRS - where to find fftw3.h, etc. -+# FFTW3_LIBRARIES - List of libraries when using fftw3. -+# FFTW3_FOUND - True if fftw3 found. -+# -+ -+find_package(PkgConfig) -+ -+pkg_check_modules(PC_FFTW3 fftw3) -+find_path(FFTW3_INCLUDE_DIR fftw3.h HINTS ${PC_FFTW3_INCLUDE_DIRS}) -+ -+find_library(FFTW3_LIBRARY NAMES fftw3 HINTS ${PC_FFTW3_LIBRARY_DIRS}) -+ -+set(FFTW3_LIBRARIES ${FFTW3_LIBRARY}) -+set(FFTW3_INCLUDE_DIRS ${FFTW3_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set FFTW3_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(FFTW3 DEFAULT_MSG FFTW3_LIBRARY FFTW3_INCLUDE_DIR) -+ -+mark_as_advanced(FFTW3_INCLUDE_DIR FFTW3_LIBRARY ) -diff --git a/cmake/Modules/FindKIM.cmake b/cmake/Modules/FindKIM.cmake -new file mode 100644 -index 0000000000..a01f817cf6 ---- /dev/null -+++ b/cmake/Modules/FindKIM.cmake -@@ -0,0 +1,22 @@ -+# - Find kim -+# Find the native KIM headers and libraries. -+# -+# KIM_INCLUDE_DIRS - where to find kim.h, etc. -+# KIM_LIBRARIES - List of libraries when using kim. -+# KIM_FOUND - True if kim found. -+# -+ -+find_path(KIM_INCLUDE_DIR KIM_API.h PATH_SUFFIXES kim-api-v1) -+ -+find_library(KIM_LIBRARY NAMES kim-api-v1) -+ -+set(KIM_LIBRARIES ${KIM_LIBRARY}) -+set(KIM_INCLUDE_DIRS ${KIM_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set KIM_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(KIM DEFAULT_MSG KIM_LIBRARY KIM_INCLUDE_DIR) -+ -+mark_as_advanced(KIM_INCLUDE_DIR KIM_LIBRARY ) -diff --git a/cmake/Modules/FindMKL.cmake b/cmake/Modules/FindMKL.cmake -new file mode 100644 -index 0000000000..4246062103 ---- /dev/null -+++ b/cmake/Modules/FindMKL.cmake -@@ -0,0 +1,22 @@ -+# - Find mkl -+# Find the native MKL headers and libraries. -+# -+# MKL_INCLUDE_DIRS - where to find mkl.h, etc. -+# MKL_LIBRARIES - List of libraries when using mkl. -+# MKL_FOUND - True if mkl found. -+# -+ -+find_path(MKL_INCLUDE_DIR mkl_dfti.h HINTS $ENV{MKLROOT}/include) -+ -+find_library(MKL_LIBRARY NAMES mkl_rt HINTS $ENV{MKLROOT}/lib $ENV{MKLROOT}/lib/intel64) -+ -+set(MKL_LIBRARIES ${MKL_LIBRARY}) -+set(MKL_INCLUDE_DIRS ${MKL_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set MKL_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(MKL DEFAULT_MSG MKL_LIBRARY MKL_INCLUDE_DIR) -+ -+mark_as_advanced(MKL_INCLUDE_DIR MKL_LIBRARY ) -diff --git a/cmake/Modules/FindNetCDF.cmake b/cmake/Modules/FindNetCDF.cmake -new file mode 100644 -index 0000000000..a28c959acf ---- /dev/null -+++ b/cmake/Modules/FindNetCDF.cmake -@@ -0,0 +1,118 @@ -+# - Find NetCDF -+# Find the native NetCDF includes and library -+# -+# NETCDF_INCLUDE_DIR - user modifiable choice of where netcdf headers are -+# NETCDF_LIBRARY - user modifiable choice of where netcdf libraries are -+# -+# Your package can require certain interfaces to be FOUND by setting these -+# -+# NETCDF_CXX - require the C++ interface and link the C++ library -+# NETCDF_F77 - require the F77 interface and link the fortran library -+# NETCDF_F90 - require the F90 interface and link the fortran library -+# -+# Or equivalently by calling FindNetCDF with a COMPONENTS argument containing one or -+# more of "CXX;F77;F90". -+# -+# When interfaces are requested the user has access to interface specific hints: -+# -+# NETCDF_${LANG}_INCLUDE_DIR - where to search for interface header files -+# NETCDF_${LANG}_LIBRARY - where to search for interface libraries -+# -+# This module returns these variables for the rest of the project to use. -+# -+# NETCDF_FOUND - True if NetCDF found including required interfaces (see below) -+# NETCDF_LIBRARIES - All netcdf related libraries. -+# NETCDF_INCLUDE_DIRS - All directories to include. -+# NETCDF_HAS_INTERFACES - Whether requested interfaces were found or not. -+# NETCDF_${LANG}_INCLUDE_DIRS/NETCDF_${LANG}_LIBRARIES - C/C++/F70/F90 only interface -+# -+# Normal usage would be: -+# set (NETCDF_F90 "YES") -+# find_package (NetCDF REQUIRED) -+# target_link_libraries (uses_everthing ${NETCDF_LIBRARIES}) -+# target_link_libraries (only_uses_f90 ${NETCDF_F90_LIBRARIES}) -+ -+#search starting from user editable cache var -+if (NETCDF_INCLUDE_DIR AND NETCDF_LIBRARY) -+ # Already in cache, be silent -+ set (NETCDF_FIND_QUIETLY TRUE) -+endif () -+ -+set(USE_DEFAULT_PATHS "NO_DEFAULT_PATH") -+if(NETCDF_USE_DEFAULT_PATHS) -+ set(USE_DEFAULT_PATHS "") -+endif() -+ -+find_path (NETCDF_INCLUDE_DIR netcdf.h -+ HINTS "${NETCDF_DIR}/include") -+mark_as_advanced (NETCDF_INCLUDE_DIR) -+set (NETCDF_C_INCLUDE_DIRS ${NETCDF_INCLUDE_DIR}) -+ -+find_library (NETCDF_LIBRARY NAMES netcdf -+ HINTS "${NETCDF_DIR}/lib") -+mark_as_advanced (NETCDF_LIBRARY) -+ -+set (NETCDF_C_LIBRARIES ${NETCDF_LIBRARY}) -+ -+#start finding requested language components -+set (NetCDF_libs "") -+set (NetCDF_includes "${NETCDF_INCLUDE_DIR}") -+ -+get_filename_component (NetCDF_lib_dirs "${NETCDF_LIBRARY}" PATH) -+set (NETCDF_HAS_INTERFACES "YES") # will be set to NO if we're missing any interfaces -+ -+macro (NetCDF_check_interface lang header libs) -+ if (NETCDF_${lang}) -+ #search starting from user modifiable cache var -+ find_path (NETCDF_${lang}_INCLUDE_DIR NAMES ${header} -+ HINTS "${NETCDF_INCLUDE_DIR}" -+ HINTS "${NETCDF_${lang}_ROOT}/include" -+ ${USE_DEFAULT_PATHS}) -+ -+ find_library (NETCDF_${lang}_LIBRARY NAMES ${libs} -+ HINTS "${NetCDF_lib_dirs}" -+ HINTS "${NETCDF_${lang}_ROOT}/lib" -+ ${USE_DEFAULT_PATHS}) -+ -+ mark_as_advanced (NETCDF_${lang}_INCLUDE_DIR NETCDF_${lang}_LIBRARY) -+ -+ #export to internal varS that rest of project can use directly -+ set (NETCDF_${lang}_LIBRARIES ${NETCDF_${lang}_LIBRARY}) -+ set (NETCDF_${lang}_INCLUDE_DIRS ${NETCDF_${lang}_INCLUDE_DIR}) -+ -+ if (NETCDF_${lang}_INCLUDE_DIR AND NETCDF_${lang}_LIBRARY) -+ list (APPEND NetCDF_libs ${NETCDF_${lang}_LIBRARY}) -+ list (APPEND NetCDF_includes ${NETCDF_${lang}_INCLUDE_DIR}) -+ else () -+ set (NETCDF_HAS_INTERFACES "NO") -+ message (STATUS "Failed to find NetCDF interface for ${lang}") -+ endif () -+ endif () -+endmacro () -+ -+list (FIND NetCDF_FIND_COMPONENTS "CXX" _nextcomp) -+if (_nextcomp GREATER -1) -+ set (NETCDF_CXX 1) -+endif () -+list (FIND NetCDF_FIND_COMPONENTS "F77" _nextcomp) -+if (_nextcomp GREATER -1) -+ set (NETCDF_F77 1) -+endif () -+list (FIND NetCDF_FIND_COMPONENTS "F90" _nextcomp) -+if (_nextcomp GREATER -1) -+ set (NETCDF_F90 1) -+endif () -+NetCDF_check_interface (CXX netcdfcpp.h netcdf_c++) -+NetCDF_check_interface (F77 netcdf.inc netcdff) -+NetCDF_check_interface (F90 netcdf.mod netcdff) -+ -+#export accumulated results to internal varS that rest of project can depend on -+list (APPEND NetCDF_libs "${NETCDF_C_LIBRARIES}") -+set (NETCDF_LIBRARIES ${NetCDF_libs}) -+set (NETCDF_INCLUDE_DIRS ${NetCDF_includes}) -+ -+# handle the QUIETLY and REQUIRED arguments and set NETCDF_FOUND to TRUE if -+# all listed variables are TRUE -+include (FindPackageHandleStandardArgs) -+find_package_handle_standard_args (NetCDF -+ DEFAULT_MSG NETCDF_LIBRARIES NETCDF_INCLUDE_DIRS NETCDF_HAS_INTERFACES) -diff --git a/cmake/Modules/FindQE.cmake b/cmake/Modules/FindQE.cmake -new file mode 100644 -index 0000000000..4484bd4db2 ---- /dev/null -+++ b/cmake/Modules/FindQE.cmake -@@ -0,0 +1,29 @@ -+# - Find quantum-espresso -+# Find the native QE headers and libraries. -+# -+# QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc. -+# QE_LIBRARIES - List of libraries when using quantum-espresso. -+# QE_FOUND - True if quantum-espresso found. -+# -+ -+find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include) -+ -+find_library(QECOUPLE_LIBRARY NAMES qecouple) -+find_library(PW_LIBRARY NAMES pw) -+find_library(QEMOD_LIBRARY NAMES qemod) -+find_library(QEFFT_LIBRARY NAMES qefft) -+find_library(QELA_LIBRARY NAMES qela) -+find_library(CLIB_LIBRARY NAMES clib) -+find_library(IOTK_LIBRARY NAMES iotk) -+ -+ -+set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY}) -+set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR) -+ -+mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY) -diff --git a/cmake/Modules/FindQUIP.cmake b/cmake/Modules/FindQUIP.cmake -new file mode 100644 -index 0000000000..4ee1baf4f8 ---- /dev/null -+++ b/cmake/Modules/FindQUIP.cmake -@@ -0,0 +1,18 @@ -+# - Find quip -+# Find the native QUIP libraries. -+# -+# QUIP_LIBRARIES - List of libraries when using fftw3. -+# QUIP_FOUND - True if fftw3 found. -+# -+ -+find_library(QUIP_LIBRARY NAMES quip) -+ -+set(QUIP_LIBRARIES ${QUIP_LIBRARY}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set QUIP_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(QUIP DEFAULT_MSG QUIP_LIBRARY) -+ -+mark_as_advanced(QUIP_LIBRARY) -diff --git a/cmake/Modules/FindVORO.cmake b/cmake/Modules/FindVORO.cmake -new file mode 100644 -index 0000000000..b0cccbcd1d ---- /dev/null -+++ b/cmake/Modules/FindVORO.cmake -@@ -0,0 +1,22 @@ -+# - Find voro++ -+# Find the native VORO headers and libraries. -+# -+# VORO_INCLUDE_DIRS - where to find voro++.hh, etc. -+# VORO_LIBRARIES - List of libraries when using voro++. -+# VORO_FOUND - True if voro++ found. -+# -+ -+find_path(VORO_INCLUDE_DIR voro++.hh PATH_SUFFIXES voro++) -+ -+find_library(VORO_LIBRARY NAMES voro++) -+ -+set(VORO_LIBRARIES ${VORO_LIBRARY}) -+set(VORO_INCLUDE_DIRS ${VORO_INCLUDE_DIR}) -+ -+include(FindPackageHandleStandardArgs) -+# handle the QUIETLY and REQUIRED arguments and set VORO_FOUND to TRUE -+# if all listed variables are TRUE -+ -+find_package_handle_standard_args(VORO DEFAULT_MSG VORO_LIBRARY VORO_INCLUDE_DIR) -+ -+mark_as_advanced(VORO_INCLUDE_DIR VORO_LIBRARY ) -diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake -new file mode 100644 -index 0000000000..9939a7505a ---- /dev/null -+++ b/cmake/Modules/StyleHeaderUtils.cmake -@@ -0,0 +1,132 @@ -+function(FindStyleHeaders path style_class file_pattern headers) -+ file(GLOB files "${path}/${file_pattern}*.h") -+ get_property(hlist GLOBAL PROPERTY ${headers}) -+ -+ foreach(file_name ${files}) -+ file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) -+ if(is_style) -+ list(APPEND hlist ${file_name}) -+ endif() -+ endforeach() -+ set_property(GLOBAL PROPERTY ${headers} "${hlist}") -+endfunction(FindStyleHeaders) -+ -+function(FindStyleHeadersExt path style_class extension headers sources) -+ get_property(hlist GLOBAL PROPERTY ${headers}) -+ get_property(slist GLOBAL PROPERTY ${sources}) -+ set(ext_list) -+ get_filename_component(abs_path "${path}" ABSOLUTE) -+ -+ foreach(file_name ${hlist}) -+ get_filename_component(basename ${file_name} NAME_WE) -+ set(ext_file_name "${abs_path}/${basename}_${extension}.h") -+ if(EXISTS "${ext_file_name}") -+ file(STRINGS ${ext_file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) -+ if(is_style) -+ list(APPEND ext_list ${ext_file_name}) -+ -+ set(source_file_name "${abs_path}/${basename}_${extension}.cpp") -+ if(EXISTS "${source_file_name}") -+ list(APPEND slist ${source_file_name}) -+ endif() -+ endif() -+ endif() -+ endforeach() -+ -+ list(APPEND hlist ${ext_list}) -+ set_property(GLOBAL PROPERTY ${headers} "${hlist}") -+ set_property(GLOBAL PROPERTY ${sources} "${slist}") -+endfunction(FindStyleHeadersExt) -+ -+function(CreateStyleHeader path filename) -+ math(EXPR N "${ARGC}-2") -+ -+ set(temp "") -+ if(N GREATER 0) -+ math(EXPR ARG_END "${ARGC}-1") -+ -+ foreach(IDX RANGE 2 ${ARG_END}) -+ list(GET ARGV ${IDX} FNAME) -+ get_filename_component(FNAME ${FNAME} NAME) -+ set(temp "${temp}#include \"${FNAME}\"\n") -+ endforeach() -+ endif() -+ message(STATUS "Generating ${filename}...") -+ file(WRITE "${path}/${filename}.tmp" "${temp}" ) -+ execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") -+endfunction(CreateStyleHeader) -+ -+function(GenerateStyleHeader path property style) -+ get_property(files GLOBAL PROPERTY ${property}) -+ #message("${property} = ${files}") -+ CreateStyleHeader("${path}" "style_${style}.h" ${files}) -+endfunction(GenerateStyleHeader) -+ -+function(RegisterStyles search_path) -+ FindStyleHeaders(${search_path} ANGLE_CLASS angle_ ANGLE ) # angle ) # force -+ FindStyleHeaders(${search_path} ATOM_CLASS atom_vec_ ATOM_VEC ) # atom ) # atom atom_vec_hybrid -+ FindStyleHeaders(${search_path} BODY_CLASS body_ BODY ) # body ) # atom_vec_body -+ FindStyleHeaders(${search_path} BOND_CLASS bond_ BOND ) # bond ) # force -+ FindStyleHeaders(${search_path} COMMAND_CLASS "" COMMAND ) # command ) # input -+ FindStyleHeaders(${search_path} COMPUTE_CLASS compute_ COMPUTE ) # compute ) # modify -+ FindStyleHeaders(${search_path} DIHEDRAL_CLASS dihedral_ DIHEDRAL ) # dihedral ) # force -+ FindStyleHeaders(${search_path} DUMP_CLASS dump_ DUMP ) # dump ) # output write_dump -+ FindStyleHeaders(${search_path} FIX_CLASS fix_ FIX ) # fix ) # modify -+ FindStyleHeaders(${search_path} IMPROPER_CLASS improper_ IMPROPER ) # improper ) # force -+ FindStyleHeaders(${search_path} INTEGRATE_CLASS "" INTEGRATE ) # integrate ) # update -+ FindStyleHeaders(${search_path} KSPACE_CLASS "" KSPACE ) # kspace ) # force -+ FindStyleHeaders(${search_path} MINIMIZE_CLASS min_ MINIMIZE ) # minimize ) # update -+ FindStyleHeaders(${search_path} NBIN_CLASS nbin_ NBIN ) # nbin ) # neighbor -+ FindStyleHeaders(${search_path} NPAIR_CLASS npair_ NPAIR ) # npair ) # neighbor -+ FindStyleHeaders(${search_path} NSTENCIL_CLASS nstencil_ NSTENCIL ) # nstencil ) # neighbor -+ FindStyleHeaders(${search_path} NTOPO_CLASS ntopo_ NTOPO ) # ntopo ) # neighbor -+ FindStyleHeaders(${search_path} PAIR_CLASS pair_ PAIR ) # pair ) # force -+ FindStyleHeaders(${search_path} READER_CLASS reader_ READER ) # reader ) # read_dump -+ FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain -+endfunction(RegisterStyles) -+ -+function(RegisterStylesExt search_path extension sources) -+ FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources}) -+ FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources}) -+ FindStyleHeadersExt(${search_path} BODY_CLASS ${extension} BODY ${sources}) -+ FindStyleHeadersExt(${search_path} BOND_CLASS ${extension} BOND ${sources}) -+ FindStyleHeadersExt(${search_path} COMMAND_CLASS ${extension} COMMAND ${sources}) -+ FindStyleHeadersExt(${search_path} COMPUTE_CLASS ${extension} COMPUTE ${sources}) -+ FindStyleHeadersExt(${search_path} DIHEDRAL_CLASS ${extension} DIHEDRAL ${sources}) -+ FindStyleHeadersExt(${search_path} DUMP_CLASS ${extension} DUMP ${sources}) -+ FindStyleHeadersExt(${search_path} FIX_CLASS ${extension} FIX ${sources}) -+ FindStyleHeadersExt(${search_path} IMPROPER_CLASS ${extension} IMPROPER ${sources}) -+ FindStyleHeadersExt(${search_path} INTEGRATE_CLASS ${extension} INTEGRATE ${sources}) -+ FindStyleHeadersExt(${search_path} KSPACE_CLASS ${extension} KSPACE ${sources}) -+ FindStyleHeadersExt(${search_path} MINIMIZE_CLASS ${extension} MINIMIZE ${sources}) -+ FindStyleHeadersExt(${search_path} NBIN_CLASS ${extension} NBIN ${sources}) -+ FindStyleHeadersExt(${search_path} NPAIR_CLASS ${extension} NPAIR ${sources}) -+ FindStyleHeadersExt(${search_path} NSTENCIL_CLASS ${extension} NSTENCIL ${sources}) -+ FindStyleHeadersExt(${search_path} NTOPO_CLASS ${extension} NTOPO ${sources}) -+ FindStyleHeadersExt(${search_path} PAIR_CLASS ${extension} PAIR ${sources}) -+ FindStyleHeadersExt(${search_path} READER_CLASS ${extension} READER ${sources}) -+ FindStyleHeadersExt(${search_path} REGION_CLASS ${extension} REGION ${sources}) -+endfunction(RegisterStylesExt) -+ -+function(GenerateStyleHeaders output_path) -+ GenerateStyleHeader(${output_path} ANGLE angle ) # force -+ GenerateStyleHeader(${output_path} ATOM_VEC atom ) # atom atom_vec_hybrid -+ GenerateStyleHeader(${output_path} BODY body ) # atom_vec_body -+ GenerateStyleHeader(${output_path} BOND bond ) # force -+ GenerateStyleHeader(${output_path} COMMAND command ) # input -+ GenerateStyleHeader(${output_path} COMPUTE compute ) # modify -+ GenerateStyleHeader(${output_path} DIHEDRAL dihedral ) # force -+ GenerateStyleHeader(${output_path} DUMP dump ) # output write_dump -+ GenerateStyleHeader(${output_path} FIX fix ) # modify -+ GenerateStyleHeader(${output_path} IMPROPER improper ) # force -+ GenerateStyleHeader(${output_path} INTEGRATE integrate ) # update -+ GenerateStyleHeader(${output_path} KSPACE kspace ) # force -+ GenerateStyleHeader(${output_path} MINIMIZE minimize ) # update -+ GenerateStyleHeader(${output_path} NBIN nbin ) # neighbor -+ GenerateStyleHeader(${output_path} NPAIR npair ) # neighbor -+ GenerateStyleHeader(${output_path} NSTENCIL nstencil ) # neighbor -+ GenerateStyleHeader(${output_path} NTOPO ntopo ) # neighbor -+ GenerateStyleHeader(${output_path} PAIR pair ) # force -+ GenerateStyleHeader(${output_path} READER reader ) # read_dump -+ GenerateStyleHeader(${output_path} REGION region ) # domain -+endfunction(GenerateStyleHeaders) -diff --git a/cmake/README b/cmake/README -new file mode 100644 -index 0000000000..cc67cceb52 ---- /dev/null -+++ b/cmake/README -@@ -0,0 +1,19 @@ -+cmake-buildsystem -+----------------- -+ -+To use the cmake build system instead of the make-driven one, do: -+``` -+cmake /path/to/lammps/source/cmake -+``` -+(please note the cmake directory as the very end) -+ -+To enable package, e.g. GPU do -+``` -+cmake /path/to/lammps/source/cmake -DENABLE_GPU=ON -+``` -+ -+cmake has many many options, do get an overview use the curses-based cmake interface, ccmake: -+``` -+ccmake /path/to/lammps/source/cmake -+``` -+(Don't forget to press "g" for generate once you are done with configuring) -diff --git a/cmake/gpu/lal_pppm_d.cu b/cmake/gpu/lal_pppm_d.cu -new file mode 100644 -index 0000000000..a49a535013 ---- /dev/null -+++ b/cmake/gpu/lal_pppm_d.cu -@@ -0,0 +1,4 @@ -+#define grdtyp double -+#define grdtyp4 double4 -+ -+#include "lal_pppm.cu" -diff --git a/cmake/gpu/lal_pppm_f.cu b/cmake/gpu/lal_pppm_f.cu -new file mode 100644 -index 0000000000..e7f5116fa0 ---- /dev/null -+++ b/cmake/gpu/lal_pppm_f.cu -@@ -0,0 +1,4 @@ -+#define grdtyp float -+#define grdtyp4 float4 -+ -+#include "lal_pppm.cu" diff --git a/lammps/594.patch b/lammps/594.patch deleted file mode 100644 index fc21609..0000000 --- a/lammps/594.patch +++ /dev/null @@ -1,22 +0,0 @@ -From edc756a65f76ca56d7dd9a3bf567d7b8cf4a1871 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans <junghans@votca.org> -Date: Fri, 21 Jul 2017 17:09:28 -0600 -Subject: [PATCH] LICENSE: update address of Free Software Foundation - ---- - LICENSE | 2 +- - 1 file changed, 1 insertion(+), 1 deletion(-) - -diff --git a/LICENSE b/LICENSE -index a0c2723a0c..f9489c8cf8 100644 ---- a/LICENSE -+++ b/LICENSE -@@ -3,7 +3,7 @@ GNU GENERAL PUBLIC LICENSE - Version 2, June 1991 - - Copyright (C) 1989, 1991 Free Software Foundation, Inc. --59 Temple Place - Suite 330, Boston, MA 02111-1307, USA -+51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA - - Everyone is permitted to copy and distribute verbatim copies of this - license document, but changing it is not allowed. diff --git a/lammps/lammps-patch_6Jul2017.tar.gz b/lammps/lammps-patch_6Jul2017.tar.gz Binary files differdeleted file mode 100644 index d2fcd23..0000000 --- a/lammps/lammps-patch_6Jul2017.tar.gz +++ /dev/null diff --git a/lammps/lammps.spec b/lammps/lammps.spec deleted file mode 100644 index d7612a1..0000000 --- a/lammps/lammps.spec +++ /dev/null @@ -1,194 +0,0 @@ -%if 0%{?fedora} > 12 || 0%{?rhel} > 6 -%global with_python3 1 -%else -%{!?python_sitearch: %global python_sitearch %(%{__python} -c "from distutils.sysconfig import get_python_lib; print get_python_lib(1)")} -%endif - -Name: lammps -Version: 20170706 -%global uversion patch_6Jul2017 -Release: 1%{?dist} -Summary: Molecular Dynamics Simulator -License: GPLv2 -Url: http://lammps.sandia.gov -Source0: https://github.com/lammps/lammps/archive/%{uversion}.tar.gz#/%{name}-%{uversion}.tar.gz -#PATCH-FIX-UPSTREAM 573.diff, add cmake build system https://github.com/lammps/lammps/pull/573 -Patch0: https://patch-diff.githubusercontent.com/raw/lammps/lammps/pull/573.diff -#PATCH-FIX-UPSTREAM 594.patch, fix fsf adress https://github.com/lammps/lammps/pull/594 -Patch1: https://patch-diff.githubusercontent.com/raw/lammps/lammps/pull/594.patch -BuildRequires: fftw-devel -BuildRequires: gcc-c++ -BuildRequires: gcc-gfortran -BuildRequires: libpng-devel -BuildRequires: libjpeg-devel -BuildRequires: openmpi-devel -BuildRequires: python-devel -BuildRequires: fftw3-devel -BuildRequires: zlib-devel -BuildRequires: gsl-devel -BuildRequires: cmake -BuildRoot: %{_tmppath}/%{name}-%{version}-build - -%description -LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale -Atomic/Molecular Massively Parallel Simulator. - -LAMMPS has potentials for soft materials (biomolecules, polymers) and -solid-state materials (metals, semiconductors) and coarse-grained or -mesoscopic systems. It can be used to model atoms or, more generically, as a -parallel particle simulator at the atomic, meso, or continuum scale. - -LAMMPS runs on single processors or in parallel using message-passing -techniques and a spatial-decomposition of the simulation domain. The code is -designed to be easy to modify or extend with new functionality. - -%package openmpi -Summary: LAMMPS Open MPI binaries and libraries -BuildRequires: openmpi-devel - -%description openmpi -LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale -Atomic/Molecular Massively Parallel Simulator. - -LAMMPS has potentials for soft materials (biomolecules, polymers) and -solid-state materials (metals, semiconductors) and coarse-grained or -mesoscopic systems. It can be used to model atoms or, more generically, as a -parallel particle simulator at the atomic, meso, or continuum scale. - -LAMMPS runs on single processors or in parallel using message-passing -techniques and a spatial-decomposition of the simulation domain. The code is -designed to be easy to modify or extend with new functionality. - -This package contains LAMMPS Open MPI binaries and libraries - -%package mpich -Summary: LAMMPS MPICH binaries and libraries -BuildRequires: mpich-devel - -%description mpich -LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale -Atomic/Molecular Massively Parallel Simulator. - -LAMMPS has potentials for soft materials (biomolecules, polymers) and -solid-state materials (metals, semiconductors) and coarse-grained or -mesoscopic systems. It can be used to model atoms or, more generically, as a -parallel particle simulator at the atomic, meso, or continuum scale. - -LAMMPS runs on single processors or in parallel using message-passing -techniques and a spatial-decomposition of the simulation domain. The code is -designed to be easy to modify or extend with new functionality. - -This package contains LAMMPS MPICH binaries and libraries - -%package devel -Summary: Development headers and libraries for LAMMPS -Requires: %{name}%{?_isa} = %{version}-%{release} -BuildRequires: mpich-devel -BuildRequires: openmpi-devel - -%description devel -LAMMPS is a classical molecular dynamics code, and an acronym for Large-scale -Atomic/Molecular Massively Parallel Simulator. - -LAMMPS has potentials for soft materials (biomolecules, polymers) and -solid-state materials (metals, semiconductors) and coarse-grained or -mesoscopic systems. It can be used to model atoms or, more generically, as a -parallel particle simulator at the atomic, meso, or continuum scale. - -LAMMPS runs on single processors or in parallel using message-passing -techniques and a spatial-decomposition of the simulation domain. The code is -designed to be easy to modify or extend with new functionality. - -This package contains development headers and libraries for LAMMPS. - -%prep -%setup -q -n %{name}-%{uversion} -%patch0 -p1 -%patch1 -p1 - -%build -#python wrapper isn't mpi specific -%global defopts \\\ - -DENABLE_ALL=ON \\\ - -DENABLE_PYTHON=ON \\\ - -DENABLE_TESTING=ON \\\ - -DPYTHON_INST_DIR=%{python_sitearch} \\\ - -DFFT=FFTW3 - -mkdir -p {serial,mpich,openmpi} -cd openmpi -%{_openmpi_load} -%{cmake} %{defopts} \ - -DENABLE_MPI=ON \ - -DCMAKE_INSTALL_BINDIR=$MPI_BIN \ - -DCMAKE_INSTALL_LIBDIR=$MPI_LIB \ - ../cmake -%make_build -%{_openmpi_unload} -cd .. - -cd mpich -%{_mpich_load} -%{cmake} %{defopts} \ - -DENABLE_MPI=ON \ - -DCMAKE_INSTALL_BINDIR=$MPI_BIN \ - -DCMAKE_INSTALL_LIBDIR=$MPI_LIB \ - ../cmake -%make_build -%{_mpich_unload} -cd .. - -cd serial -%{cmake} %{defopts} \ - -DENABLE_MPI=OFF \ - ../cmake -%make_build -cd .. - -%install -%make_install -C serial -%make_install -C mpich -%make_install -C openmpi - -%check -make -C serial %{?_smp_mflags} test -%{_mpich_load} -make -C mpich %{?_smp_mflags} test -%{_mpich_unload} -%{_openmpi_load} -make -C openmpi %{?_smp_mflags} test -%{_openmpi_unload} - -# MPI subpackages don't need the ldconfig magic. They are hidden by -# default, in MPI back-end-specific directory, and only show to the -# user after the relevant environment module has been loaded. -# rpmlint will report that as errors, but it is fine. -%post -n lammps -p /sbin/ldconfig -%postun -n lammps -p /sbin/ldconfig - -%files -%doc README -%license LICENSE -%{_bindir}/lmp -%{_libdir}/liblammps.so.* - -%files devel -%doc LICENSE -%{_includedir}/lammps.h -%{_libdir}/liblammps.so -%{_libdir}/mpich*/lib/liblammps.so -%{_libdir}/openmpi*/lib/liblammps.so -%{python_sitearch}/%{name}.py* - -%files openmpi -%{_libdir}/openmpi*/bin/* -%{_libdir}/openmpi*/lib/liblammps.so.* - -%files mpich -%{_libdir}/mpich*/bin/* -%{_libdir}/mpich*/lib/liblammps.so.* - -%changelog -* Fri Jul 21 2017 Christoph Junghans <junghans@votca.org> - 20170706-1 -- Initial import - diff --git a/legion/229.patch b/legion/229.patch deleted file mode 100644 index 00f9c94..0000000 --- a/legion/229.patch +++ /dev/null @@ -1,240 +0,0 @@ -From ac1a14f39dd424da3a5a9d62f02c0a581a460c3f Mon Sep 17 00:00:00 2001 -From: Christoph Junghans <junghans@lanl.gov> -Date: Mon, 13 Mar 2017 11:57:33 -0600 -Subject: [PATCH] cmake: enable testing - ---- - CMakeLists.txt | 4 ++++ - examples/attach_file/CMakeLists.txt | 3 +++ - examples/circuit/CMakeLists.txt | 3 +++ - examples/dynamic_registration/CMakeLists.txt | 3 +++ - examples/ghost/CMakeLists.txt | 3 +++ - examples/ghost_pull/CMakeLists.txt | 3 +++ - examples/realm_saxpy/CMakeLists.txt | 3 +++ - examples/spmd_cgsolver/CMakeLists.txt | 3 +++ - test/attach_file_mini/CMakeLists.txt | 3 +++ - tutorial/00_hello_world/CMakeLists.txt | 3 +++ - tutorial/01_tasks_and_futures/CMakeLists.txt | 3 +++ - tutorial/02_index_tasks/CMakeLists.txt | 3 +++ - tutorial/03_global_vars/CMakeLists.txt | 3 +++ - tutorial/04_logical_regions/CMakeLists.txt | 3 +++ - tutorial/05_physical_regions/CMakeLists.txt | 3 +++ - tutorial/06_privileges/CMakeLists.txt | 3 +++ - tutorial/07_partitioning/CMakeLists.txt | 3 +++ - tutorial/08_multiple_partitions/CMakeLists.txt | 3 +++ - tutorial/09_custom_mapper/CMakeLists.txt | 3 +++ - 19 files changed, 58 insertions(+) - -diff --git a/CMakeLists.txt b/CMakeLists.txt -index afd0b97..51e18c9 100644 ---- a/CMakeLists.txt -+++ b/CMakeLists.txt -@@ -213,6 +213,10 @@ option(Legion_BUILD_APPS "Build Legion sample applications" OFF) - option(Legion_BUILD_EXAMPLES "Build Legion examples" OFF) - option(Legion_BUILD_TUTORIAL "Build Legion tutorial" OFF) - option(Legion_BUILD_TESTS "Build Legion tests" OFF) -+option(Legion_ENABLE_TESTING "Build and copy testing stuff" OFF) -+if(Legion_ENABLE_TESTING) -+ enable_testing() -+endif() - if(Legion_BUILD_APPS OR Legion_BUILD_EXAMPLES OR Legion_BUILD_TUTORIAL OR Legion_BUILD_TESTS) - # Make a namespaced alias so in-build examples can use it the same way as if - # it were imported -diff --git a/examples/attach_file/CMakeLists.txt b/examples/attach_file/CMakeLists.txt -index 6cef9f7..0beb900 100644 ---- a/examples/attach_file/CMakeLists.txt -+++ b/examples/attach_file/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(attach_file attach_file.cc) - target_link_libraries(attach_file Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME attach_file COMMAND $<TARGET_FILE:attach_file>) -+endif() -diff --git a/examples/circuit/CMakeLists.txt b/examples/circuit/CMakeLists.txt -index 0dbac5a..eaf97ae 100644 ---- a/examples/circuit/CMakeLists.txt -+++ b/examples/circuit/CMakeLists.txt -@@ -34,3 +34,6 @@ else() - add_executable(circuit ${CPU_SOURCES}) - endif() - target_link_libraries(circuit Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME circuit COMMAND $<TARGET_FILE:circuit>) -+endif() -diff --git a/examples/dynamic_registration/CMakeLists.txt b/examples/dynamic_registration/CMakeLists.txt -index d91d76c..2695ce5 100644 ---- a/examples/dynamic_registration/CMakeLists.txt -+++ b/examples/dynamic_registration/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(dynamic_registration dynamic_registration.cc) - target_link_libraries(dynamic_registration Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME dynamic_registration COMMAND $<TARGET_FILE:dynamic_registration>) -+endif() -diff --git a/examples/ghost/CMakeLists.txt b/examples/ghost/CMakeLists.txt -index afb110a..ccd1fe6 100644 ---- a/examples/ghost/CMakeLists.txt -+++ b/examples/ghost/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(ghost ghost.cc) - target_link_libraries(ghost Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME ghost COMMAND $<TARGET_FILE:ghost> -ll:cpu 4) -+endif() -diff --git a/examples/ghost_pull/CMakeLists.txt b/examples/ghost_pull/CMakeLists.txt -index 21dd283..7bfd3f9 100644 ---- a/examples/ghost_pull/CMakeLists.txt -+++ b/examples/ghost_pull/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(ghost_pull ghost.cc) - target_link_libraries(ghost_pull Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME ghost_pull COMMAND $<TARGET_FILE:ghost_pull> -ll:cpu 4) -+endif() -diff --git a/examples/realm_saxpy/CMakeLists.txt b/examples/realm_saxpy/CMakeLists.txt -index 5986e9b..c02837b 100644 ---- a/examples/realm_saxpy/CMakeLists.txt -+++ b/examples/realm_saxpy/CMakeLists.txt -@@ -30,3 +30,6 @@ else() - add_executable(realm_saxpy ${CPU_SOURCES}) - endif() - target_link_libraries(realm_saxpy Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME realm_saxpy COMMAND $<TARGET_FILE:realm_saxpy>) -+endif() -diff --git a/examples/spmd_cgsolver/CMakeLists.txt b/examples/spmd_cgsolver/CMakeLists.txt -index 9f8a671..3373cf5 100644 ---- a/examples/spmd_cgsolver/CMakeLists.txt -+++ b/examples/spmd_cgsolver/CMakeLists.txt -@@ -28,3 +28,6 @@ add_executable(spmd_cgsolver - cgtasks.h cgtasks.cc - ) - target_link_libraries(spmd_cgsolver Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME spmd_cgsolver COMMAND $<TARGET_FILE:spmd_cgsolver>) -+endif() -diff --git a/test/attach_file_mini/CMakeLists.txt b/test/attach_file_mini/CMakeLists.txt -index 9183a68..1f49ee1 100644 ---- a/test/attach_file_mini/CMakeLists.txt -+++ b/test/attach_file_mini/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(attach_file_mini attach_file_mini.cc) - target_link_libraries(attach_file_mini Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME attach_file_mini COMMAND $<TARGET_FILE:attach_file_mini>) -+endif() -diff --git a/tutorial/00_hello_world/CMakeLists.txt b/tutorial/00_hello_world/CMakeLists.txt -index e003957..027bacd 100644 ---- a/tutorial/00_hello_world/CMakeLists.txt -+++ b/tutorial/00_hello_world/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(hello_world hello_world.cc) - target_link_libraries(hello_world Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME hello_world COMMAND $<TARGET_FILE:hello_world>) -+endif() -diff --git a/tutorial/01_tasks_and_futures/CMakeLists.txt b/tutorial/01_tasks_and_futures/CMakeLists.txt -index 5c9c580..68e9dfc 100644 ---- a/tutorial/01_tasks_and_futures/CMakeLists.txt -+++ b/tutorial/01_tasks_and_futures/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(tasks_and_futures tasks_and_futures.cc) - target_link_libraries(tasks_and_futures Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME tasks_and_futures COMMAND $<TARGET_FILE:tasks_and_futures>) -+endif() -diff --git a/tutorial/02_index_tasks/CMakeLists.txt b/tutorial/02_index_tasks/CMakeLists.txt -index ad7caf9..e44f6c1 100644 ---- a/tutorial/02_index_tasks/CMakeLists.txt -+++ b/tutorial/02_index_tasks/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(index_tasks index_tasks.cc) - target_link_libraries(index_tasks Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME index_tasks COMMAND $<TARGET_FILE:index_tasks>) -+endif() -diff --git a/tutorial/03_global_vars/CMakeLists.txt b/tutorial/03_global_vars/CMakeLists.txt -index 79cb7fa..2d0f5e3 100644 ---- a/tutorial/03_global_vars/CMakeLists.txt -+++ b/tutorial/03_global_vars/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(global_vars global_vars.cc) - target_link_libraries(global_vars Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME global_vars COMMAND $<TARGET_FILE:global_vars>) -+endif() -diff --git a/tutorial/04_logical_regions/CMakeLists.txt b/tutorial/04_logical_regions/CMakeLists.txt -index 5ed6877..5ef3bde 100644 ---- a/tutorial/04_logical_regions/CMakeLists.txt -+++ b/tutorial/04_logical_regions/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(logical_regions logical_regions.cc) - target_link_libraries(logical_regions Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME logical_regions COMMAND $<TARGET_FILE:logical_regions>) -+endif() -diff --git a/tutorial/05_physical_regions/CMakeLists.txt b/tutorial/05_physical_regions/CMakeLists.txt -index 73b5a94..06ee29e 100644 ---- a/tutorial/05_physical_regions/CMakeLists.txt -+++ b/tutorial/05_physical_regions/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(physical_regions physical_regions.cc) - target_link_libraries(physical_regions Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME physical_regions COMMAND $<TARGET_FILE:physical_regions>) -+endif() -diff --git a/tutorial/06_privileges/CMakeLists.txt b/tutorial/06_privileges/CMakeLists.txt -index 2b3bcc7..f6f8927 100644 ---- a/tutorial/06_privileges/CMakeLists.txt -+++ b/tutorial/06_privileges/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(privileges privileges.cc) - target_link_libraries(privileges Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME privileges COMMAND $<TARGET_FILE:privileges>) -+endif() -diff --git a/tutorial/07_partitioning/CMakeLists.txt b/tutorial/07_partitioning/CMakeLists.txt -index 0decf16..7ac8d0d 100644 ---- a/tutorial/07_partitioning/CMakeLists.txt -+++ b/tutorial/07_partitioning/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(partitioning partitioning.cc) - target_link_libraries(partitioning Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME partitioning COMMAND $<TARGET_FILE:partitioning>) -+endif() -diff --git a/tutorial/08_multiple_partitions/CMakeLists.txt b/tutorial/08_multiple_partitions/CMakeLists.txt -index 730b5df..7decbcc 100644 ---- a/tutorial/08_multiple_partitions/CMakeLists.txt -+++ b/tutorial/08_multiple_partitions/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(multiple_partitions multiple_partitions.cc) - target_link_libraries(multiple_partitions Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME multiple_partitions COMMAND $<TARGET_FILE:multiple_partitions>) -+endif() -diff --git a/tutorial/09_custom_mapper/CMakeLists.txt b/tutorial/09_custom_mapper/CMakeLists.txt -index a555b2f..d46a5d2 100644 ---- a/tutorial/09_custom_mapper/CMakeLists.txt -+++ b/tutorial/09_custom_mapper/CMakeLists.txt -@@ -24,3 +24,6 @@ endif() - - add_executable(custom_mapper custom_mapper.cc) - target_link_libraries(custom_mapper Legion::Legion) -+if(Legion_ENABLE_TESTING) -+ add_test(NAME custom_mapper COMMAND $<TARGET_FILE:custom_mapper>) -+endif() diff --git a/legion/232.patch b/legion/232.patch deleted file mode 100644 index c7bf2a2..0000000 --- a/legion/232.patch +++ /dev/null @@ -1,22 +0,0 @@ -From f53cbeec3d0d7dc370d83ca4450663f3e4b64e59 Mon Sep 17 00:00:00 2001 -From: Christoph Junghans <junghans@lanl.gov> -Date: Sun, 19 Mar 2017 08:24:37 -0600 -Subject: [PATCH] Realm::get_bd_sibling_id: fix return for single thread - -Fixes #230 ---- - runtime/realm/threads.cc | 1 + - 1 file changed, 1 insertion(+) - -diff --git a/runtime/realm/threads.cc b/runtime/realm/threads.cc -index 2e56039..73d90c3 100644 ---- a/runtime/realm/threads.cc -+++ b/runtime/realm/threads.cc -@@ -1343,6 +1343,7 @@ namespace Realm { - f = fopen(str, "r"); - if(!f) { - std::cout << "can't read '" << str << "' - skipping"; -+ return -1; - } - int sib_core_id; - int count = fscanf(f, "%d", &sib_core_id); diff --git a/legion/legion-17.02.0.tar.gz b/legion/legion-17.02.0.tar.gz Binary files differdeleted file mode 100644 index 9cbe25b..0000000 --- a/legion/legion-17.02.0.tar.gz +++ /dev/null diff --git a/legion/legion.spec b/legion/legion.spec deleted file mode 100644 index 0608b7f..0000000 --- a/legion/legion.spec +++ /dev/null @@ -1,200 +0,0 @@ -Name: legion -Version: 17.02.0 -Release: 3%{?dist} -Summary: A data-centric parallel programming system -License: ASL 2.0 -Url: http://legion.stanford.edu/ -Source0: https://github.com/StanfordLegion/legion/archive/%{name}-%{version}.tar.gz#/%{name}-%{version}.tar.gz -# PATCH-FIX-UPSTREAM - 229.patch - add make test to cmake build system -Patch0: https://patch-diff.githubusercontent.com/raw/StanfordLegion/legion/pull/229.patch -# PATCH-FIX-UPSTREAM - 232.patch - fix segfault on single thread systems -Patch1: https://patch-diff.githubusercontent.com/raw/StanfordLegion/legion/pull/232.patch - -BuildRequires: gcc -BuildRequires: gcc-c++ -BuildRequires: hwloc-devel -BuildRequires: gasnet-devel -BuildRequires: cmake - -%description -Legion is a data-centric parallel programming system for writing portable -high performance programs targeted at distributed heterogeneous architectures. -Legion presents abstractions which allow programmers to describe properties of -program data (e.g. independence, locality). By making the Legion programming -system aware of the structure of program data, it can automate many of the -tedious tasks programmers currently face, including correctly extracting task- -and data-level parallelism and moving data around complex memory hierarchies. -A novel mapping interface provides explicit programmer controlled placement of -data in the memory hierarchy and assignment of tasks to processors in a way that -is orthogonal to correctness, thereby enabling easy porting and tuning of Legion -applications to new architectures. - -%package openmpi -Summary: Legion Open MPI binaries and libraries -Requires: %{name}%{?_isa} = %{version}-%{release} -BuildRequires: openmpi-devel - -%description openmpi -Legion is a data-centric parallel programming system for writing portable -high performance programs targeted at distributed heterogeneous architectures. -Legion presents abstractions which allow programmers to describe properties of -program data (e.g. independence, locality). By making the Legion programming -system aware of the structure of program data, it can automate many of the -tedious tasks programmers currently face, including correctly extracting task- -and data-level parallelism and moving data around complex memory hierarchies. -A novel mapping interface provides explicit programmer controlled placement of -data in the memory hierarchy and assignment of tasks to processors in a way that -is orthogonal to correctness, thereby enabling easy porting and tuning of Legion -applications to new architectures. - -Legion compiled with Open MPI, package incl. binaries and libraries - -%package mpich -Summary: Legion MPICH binaries and libraries -Requires: %{name}%{?_isa} = %{version}-%{release} -BuildRequires: mpich-devel - -%description mpich -Legion is a data-centric parallel programming system for writing portable -high performance programs targeted at distributed heterogeneous architectures. -Legion presents abstractions which allow programmers to describe properties of -program data (e.g. independence, locality). By making the Legion programming -system aware of the structure of program data, it can automate many of the -tedious tasks programmers currently face, including correctly extracting task- -and data-level parallelism and moving data around complex memory hierarchies. -A novel mapping interface provides explicit programmer controlled placement of -data in the memory hierarchy and assignment of tasks to processors in a way that -is orthogonal to correctness, thereby enabling easy porting and tuning of Legion -applications to new architectures. - -Legion compiled with MPICH, package incl. binaries and libraries - -%package devel -Summary: Development headers and libraries for %{name} library -Requires: %{name}%{?_isa} = %{version}-%{release} -Requires: %{name}-openmpi%{?_isa} = %{version} -Requires: %{name}-mpich%{?_isa} = %{version} -Requires: mpich-devel -Requires: openmpi-devel - -%description devel -Legion is a data-centric parallel programming system for writing portable -high performance programs targeted at distributed heterogeneous architectures. -Legion presents abstractions which allow programmers to describe properties of -program data (e.g. independence, locality). By making the Legion programming -system aware of the structure of program data, it can automate many of the -tedious tasks programmers currently face, including correctly extracting task- -and data-level parallelism and moving data around complex memory hierarchies. -A novel mapping interface provides explicit programmer controlled placement of -data in the memory hierarchy and assignment of tasks to processors in a way that -is orthogonal to correctness, thereby enabling easy porting and tuning of Legion -applications to new architectures. - -This package contains development headers and libraries for the legion library - -%prep -%setup -q -n %{name}-%{name}-%{version} -%patch0 -p1 -%patch1 -p1 - -%build -mkdir serial openmpi mpich - -pushd serial -export LDFLAGS="%{__global_ldflags} -Wl,--as-needed" -%{cmake} .. -DLegion_USE_HWLOC=ON -DLegion_USE_GASNet=OFF -DLegion_BUILD_EXAMPLES=ON -DLegion_BUILD_TESTS=ON -DLegion_BUILD_TUTORIAL=ON \ - -DLegion_BUILD_TESTS=ON -DLegion_BUILD_TUTORIAL=ON -DLegion_ENABLE_TESTING=ON -%make_build -popd - -pushd openmpi -%{_openmpi_load} -export LDFLAGS="%{__global_ldflags} -Wl,--as-needed" -%{cmake} .. -DLegion_USE_HWLOC=ON -DLegion_USE_GASNet=ON -DLegion_BUILD_EXAMPLES=ON -DCMAKE_INSTALL_LIBDIR=${MPI_LIB} -DGASNet_CONDUIT=mpi \ - -DGASNet_mpi-par_LIBRARY=${MPI_LIB}/libgasnet-mpi-par.so -DGASNet_gasnet_tools-par_LIBRARY=$MPI_LIB/libgasnet_tools-par.so -DGASNet_INCLUDE_DIR=$MPI_INCLUDE \ - -DLegion_BUILD_TESTS=ON -DLegion_BUILD_TUTORIAL=ON -DLegion_ENABLE_TESTING=ON -%make_build -%{_openmpi_unload} -popd - -pushd mpich -%{_mpich_load} -export LDFLAGS="%{__global_ldflags} -Wl,--as-needed" -%{cmake} .. -DLegion_USE_HWLOC=ON -DLegion_USE_GASNet=ON -DLegion_BUILD_EXAMPLES=ON -DCMAKE_INSTALL_LIBDIR=${MPI_LIB} -DGASNet_CONDUIT=mpi \ - -DGASNet_mpi-par_LIBRARY=${MPI_LIB}/libgasnet-mpi-par.so -DGASNet_gasnet_tools-par_LIBRARY=$MPI_LIB/libgasnet_tools-par.so -DGASNet_INCLUDE_DIR=$MPI_INCLUDE \ - -DLegion_BUILD_TESTS=ON -DLegion_BUILD_TUTORIAL=ON -DLegion_ENABLE_TESTING=ON -%make_build -%{_mpich_unload} -popd - -%install -%make_install -C serial -%{_openmpi_load} -%make_install -C openmpi -%{_openmpi_unload} -%{_mpich_load} -%make_install -C mpich -%{_mpich_unload} - -%check -#some tests are broken on ppc64 -#https://github.com/StanfordLegion/legion/issues/233 -%ifarch ppc64 -%define testargs ARGS='-V -E \\(ghost\\|ghost_pull\\|custom_mapper\\)' -%else -%define testargs ARGS='-V' -%endif - -make -C serial test %{testargs} -%{_openmpi_load} -make -C openmpi test %{testargs} -%{_openmpi_unload} -%{_mpich_load} -make -C mpich test %{testargs} -%{_mpich_unload} - -#move cmake files in a place where cmake can find them -mkdir -p %{buildroot}%{_libdir}/cmake -mv %{buildroot}{%{_datadir}/Legion,%{_libdir}/cmake/%{name}} - -# MPI subpackages don't need the ldconfig magic. They are hidden by -# default, in MPI back-end-specific directory, and only show to the -# user after the relevant environment module has been loaded. -# rpmlint will report that as errors, but it is fine. -%post -p /sbin/ldconfig -%postun -p /sbin/ldconfig - -%files -%doc README.md CHANGES.txt -%license LICENSE.txt -%{_libdir}/lib*.so.1 - -%files devel -%{_includedir}/*.h -%{_includedir}/*.inl -%{_includedir}/%{name} -%{_includedir}/mappers -%{_includedir}/realm -%{_libdir}/lib*.so -%{_libdir}/openmpi*/lib/lib*.so -%{_libdir}/mpich*/lib/lib*.so -%{_libdir}/cmake/%{name} - -%files openmpi -%{_libdir}/openmpi*/lib/lib*.so.1 - -%files mpich -%{_libdir}/mpich*/lib/lib*.so.1 - -%changelog -* Mon Mar 13 2017 Christoph Junghans <junghans@votca.org> - 17.02.0-3 -- Added 232.patch to fix segfault for test on 1 thread systems -- Disable some broken tests on ppc64 - -* Mon Mar 13 2017 Christoph Junghans <junghans@votca.org> - 17.02.0-2 -- Added 229.patch to support "make check" in cmake -- Minor changes from review (bug #1382755) - -* Fri Feb 24 2017 Christoph Junghans <junghans@votca.org> - 17.02.0-1 -- initial import - diff --git a/spglib/spglib-1.9.9.tar.gz b/spglib/spglib-1.9.9.tar.gz Binary files differdeleted file mode 100644 index 41117c9..0000000 --- a/spglib/spglib-1.9.9.tar.gz +++ /dev/null diff --git a/spglib/spglib.spec b/spglib/spglib.spec deleted file mode 100644 index 55822f9..0000000 --- a/spglib/spglib.spec +++ /dev/null @@ -1,84 +0,0 @@ -Name: spglib -Summary: C library for finding and handling crystal symmetries -Version: 1.9.9 -Release: 1%{?dist} -License: BSD -URL: https://atztogo.github.io/spglib/ -Source0: https://github.com/atztogo/spglib/archive/v%{version}.tar.gz#/%{name}-%{version}.tar.gz - -BuildRequires: autoconf, automake, libtool - -%description -C library for finding and handling crystal symmetries. - -%package devel -Summary: Development files for %{name} -Requires: %{name}%{?_isa} = %{version}-%{release} - -%description devel -This package contains libraries and header files for developing -applications that use spglib. - -%package -n python3-%{name} -Summary: Python3 library of %{name} -BuildRequires: python3-devel -BuildRequires: python3-numpy -BuildRequires: python3-nose -Requires: python3-numpy -%{?python_provide:%python_provide python3-%{name}} - -%description -n python3-%{name} -This package contains the libraries to -develop applications with spglib Python3 bindings. - -%prep -%setup -q - -%build -aclocal -autoheader -libtoolize -touch INSTALL NEWS README AUTHORS -automake -acf -autoconf -v -%configure --disable-static --disable-silent-rules - -%make_build - -pushd python -%py3_build -popd - -%install -%make_install -rm -f $RPM_BUILD_ROOT%{_libdir}/*.la - -pushd python -%py3_install -popd - -%post -p /sbin/ldconfig -%postun -p /sbin/ldconfig - -%check -pushd python/test -#PYTHONPATH=$RPM_BUILD_ROOT%{python3_sitearch} nosetests-%{python3_version} -v -popd - -%files -%doc README AUTHORS -%license COPYING -%{_libdir}/lib*.so.* - -%files devel -%{_libdir}/lib*.so -%{_includedir}/spglib/ - -%files -n python3-%{name} -%license COPYING -%{python3_sitearch}/%{name}/ -%{python3_sitearch}/%{name}-*.egg-info/ - -%changelog -* Fri Mar 10 2017 Antonio Trande <sagitter@fedoraproject.org> - 1.9.9-1 -- First package |