The package rpms/lammps.git has added or updated architecture specific content in its
spec file (ExclusiveArch/ExcludeArch or %ifarch/%ifnarch) in commit(s):
https://src.fedoraproject.org/cgit/rpms/lammps.git/commit/?id=85062c65815....
Change:
+%ifnarch x86_64 %x86
Thanks.
Full change:
============
commit cf8c21b7ff50b34a45455d3d9cc7145c28de0cc1
Author: Christoph Junghans <junghans(a)votca.org>
Date: Tue Oct 12 11:12:32 2021 -0600
run tests in serial
diff --git a/lammps.spec b/lammps.spec
index f5526e3..080b44b 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -232,7 +232,7 @@ done
for mpi in '' mpich openmpi %{?el7:openmpi3} ; do
old_PYTHONPATH="${PYTHONPATH}"
test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export
PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
- %ctest --output-on-failure --label-exclude force-style
+ %ctest --output-on-failure --parallel 1 --label-exclude force-style
test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} &&
export PYTHONPATH="${old_PYTHONPATH}"
done
commit 4c38ed19f3f93d428e511270e603f7e38a2cedc3
Author: Christoph Junghans <junghans(a)votca.org>
Date: Tue Oct 12 08:34:23 2021 -0600
run tests with --output-on-failure
diff --git a/lammps.spec b/lammps.spec
index 6cfe48d..f5526e3 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -232,7 +232,7 @@ done
for mpi in '' mpich openmpi %{?el7:openmpi3} ; do
old_PYTHONPATH="${PYTHONPATH}"
test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export
PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
- %ctest --label-exclude force-style
+ %ctest --output-on-failure --label-exclude force-style
test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} &&
export PYTHONPATH="${old_PYTHONPATH}"
done
commit 85062c65815b9f145af257b2e9e0e184cb0df401
Author: Christoph Junghans <junghans(a)votca.org>
Date: Sun Oct 10 11:04:47 2021 -0600
Version bump to 20210929 (bug #2009115)
diff --git a/.gitignore b/.gitignore
index ab09bbb..f90863b 100644
--- a/.gitignore
+++ b/.gitignore
@@ -23,3 +23,6 @@
/lammps-patch_21Aug2020.tar.gz
/lammps-patch_18Sep2020.tar.gz
/lammps-patch_29Oct2020.tar.gz
+/opencl-loader-2021.09.18.tar.gz
+/yaml-0.2.5.tar.gz
+/lammps-patch_29Sep2021.tar.gz
diff --git a/01fb33cb5dfbfb028840c4597499332e36f8695f.patch
b/01fb33cb5dfbfb028840c4597499332e36f8695f.patch
new file mode 100644
index 0000000..70f688d
--- /dev/null
+++ b/01fb33cb5dfbfb028840c4597499332e36f8695f.patch
@@ -0,0 +1,101 @@
+From 01fb33cb5dfbfb028840c4597499332e36f8695f Mon Sep 17 00:00:00 2001
+From: Axel Kohlmeyer <akohlmey(a)gmail.com>
+Date: Fri, 1 Oct 2021 00:57:02 -0400
+Subject: [PATCH] fix memory allocation bug causing memory corruption on 32-bit
+ arches
+
+---
+ src/EXTRA-MOLECULE/angle_gaussian.cpp | 22 +++++++++++-----------
+ src/EXTRA-MOLECULE/bond_gaussian.cpp | 26 +++++++++++++-------------
+ 2 files changed, 24 insertions(+), 24 deletions(-)
+
+diff --git a/src/EXTRA-MOLECULE/angle_gaussian.cpp
b/src/EXTRA-MOLECULE/angle_gaussian.cpp
+index e4310e0a227..3d26639cdc5 100644
+--- a/src/EXTRA-MOLECULE/angle_gaussian.cpp
++++ b/src/EXTRA-MOLECULE/angle_gaussian.cpp
+@@ -176,20 +176,20 @@ void AngleGaussian::compute(int eflag, int vflag)
+ void AngleGaussian::allocate()
+ {
+ allocated = 1;
+- int n = atom->nangletypes;
++ int n = atom->nangletypes+1;
+
+- memory->create(nterms,n+1,"angle:nterms");
+- memory->create(angle_temperature,n+1,"angle:angle_temperature");
++ memory->create(nterms,n,"angle:nterms");
++ memory->create(angle_temperature,n,"angle:angle_temperature");
+
+- alpha = new double *[n+1];
+- width = new double *[n+1];
+- theta0 = new double *[n+1];
+- memset(alpha,0,sizeof(double)*(n+1));
+- memset(width,0,sizeof(double)*(n+1));
+- memset(theta0,0,sizeof(double)*(n+1));
++ alpha = new double*[n];
++ width = new double*[n];
++ theta0 = new double*[n];
++ memset(alpha,0,sizeof(double *)*n);
++ memset(width,0,sizeof(double *)*n);
++ memset(theta0,0,sizeof(double *)*n);
+
+- memory->create(setflag,n+1,"angle:setflag");
+- for (int i = 1; i <= n; i++) setflag[i] = 0;
++ memory->create(setflag,n,"angle:setflag");
++ memset(setflag,0,sizeof(int)*n);
+ }
+
+ /* ----------------------------------------------------------------------
+diff --git a/src/EXTRA-MOLECULE/bond_gaussian.cpp b/src/EXTRA-MOLECULE/bond_gaussian.cpp
+index ca0bd13df80..f43e60a5dde 100644
+--- a/src/EXTRA-MOLECULE/bond_gaussian.cpp
++++ b/src/EXTRA-MOLECULE/bond_gaussian.cpp
+@@ -14,8 +14,6 @@
+
+ #include "bond_gaussian.h"
+
+-#include <cmath>
+-#include <cstring>
+ #include "atom.h"
+ #include "neighbor.h"
+ #include "comm.h"
+@@ -24,6 +22,8 @@
+ #include "memory.h"
+ #include "error.h"
+
++#include <cmath>
++#include <cstring>
+
+ using namespace LAMMPS_NS;
+ using namespace MathConst;
+@@ -131,20 +131,20 @@ void BondGaussian::compute(int eflag, int vflag)
+ void BondGaussian::allocate()
+ {
+ allocated = 1;
+- int n = atom->nbondtypes;
++ int n = atom->nbondtypes+1;
+
+- memory->create(nterms,n+1,"bond:nterms");
+- memory->create(bond_temperature,n+1,"bond:bond_temperature");
++ memory->create(nterms,n,"bond:nterms");
++ memory->create(bond_temperature,n,"bond:bond_temperature");
+
+- alpha = new double *[n+1];
+- width = new double *[n+1];
+- r0 = new double *[n+1];
+- memset(alpha,0,sizeof(double)*(n+1));
+- memset(width,0,sizeof(double)*(n+1));
+- memset(r0,0,sizeof(double)*(n+1));
++ alpha = new double *[n];
++ width = new double *[n];
++ r0 = new double *[n];
++ memset(alpha,0,sizeof(double *)*n);
++ memset(width,0,sizeof(double *)*n);
++ memset(r0,0,sizeof(double *)*n);
+
+- memory->create(setflag,n+1,"bond:setflag");
+- for (int i = 1; i <= n; i++) setflag[i] = 0;
++ memory->create(setflag,n,"bond:setflag");
++ memset(setflag,0,sizeof(int)*n);
+ }
+
+ /* ----------------------------------------------------------------------
diff --git a/211df8b7b04fa1bce8e2ba4b151d73801b6af632.patch
b/211df8b7b04fa1bce8e2ba4b151d73801b6af632.patch
new file mode 100644
index 0000000..e669cd0
--- /dev/null
+++ b/211df8b7b04fa1bce8e2ba4b151d73801b6af632.patch
@@ -0,0 +1,26 @@
+From 211df8b7b04fa1bce8e2ba4b151d73801b6af632 Mon Sep 17 00:00:00 2001
+From: Richard Berger <richard.berger(a)temple.edu>
+Date: Fri, 1 Oct 2021 11:08:02 -0400
+Subject: [PATCH] Avoid assertions in PythonCapabilities check when using
+ external KOKKOS
+
+---
+ unittest/python/python-capabilities.py | 4 ++--
+ 1 file changed, 2 insertions(+), 2 deletions(-)
+
+diff --git a/unittest/python/python-capabilities.py
b/unittest/python/python-capabilities.py
+index 8f72c396708..4c14cac37d9 100644
+--- a/unittest/python/python-capabilities.py
++++ b/unittest/python/python-capabilities.py
+@@ -166,9 +166,9 @@ def test_accelerator_config(self):
+
self.assertIn('single',settings['GPU']['precision'])
+
+ if self.cmake_cache['PKG_KOKKOS']:
+- if self.cmake_cache['Kokkos_ENABLE_OPENMP']:
++ if 'Kokkos_ENABLE_OPENMP' in self.cmake_cache and
self.cmake_cache['Kokkos_ENABLE_OPENMP']:
+
self.assertIn('openmp',settings['KOKKOS']['api'])
+- if self.cmake_cache['Kokkos_ENABLE_SERIAL']:
++ if 'Kokkos_ENABLE_SERIAL' in self.cmake_cache and
self.cmake_cache['Kokkos_ENABLE_SERIAL']:
+
self.assertIn('serial',settings['KOKKOS']['api'])
+
self.assertIn('double',settings['KOKKOS']['precision'])
+
diff --git a/2986.patch b/2986.patch
new file mode 100644
index 0000000..bb1192b
--- /dev/null
+++ b/2986.patch
@@ -0,0 +1,91 @@
+From 2ad136f97f97380ae8da848d3d08c78dbd01d35b Mon Sep 17 00:00:00 2001
+From: Christoph Junghans <junghans(a)lanl.gov>
+Date: Tue, 5 Oct 2021 16:15:03 -0600
+Subject: [PATCH] cmake: label tests in force-styles
+
+---
+ unittest/force-styles/CMakeLists.txt | 10 ++++++++++
+ 1 file changed, 10 insertions(+)
+
+diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
+index 75e95c3bf03..28a58369c66 100644
+--- a/unittest/force-styles/CMakeLists.txt
++++ b/unittest/force-styles/CMakeLists.txt
+@@ -45,6 +45,7 @@ add_executable(test_error_stats test_error_stats.cpp)
+ target_include_directories(test_error_stats PRIVATE ${CMAKE_CURRENT_SOURCE_DIR}
${LAMMPS_SOURCE_DIR})
+ target_link_libraries(test_error_stats PRIVATE GTest::GTestMain GTest::GTest)
+ add_test(NAME ErrorStats COMMAND test_error_stats)
++set_tests_properties(ErrorStats PROPERTIES LABELS "force-style")
+
+ # pair style tester
+ add_executable(test_pair_style test_pair_style.cpp)
+@@ -63,6 +64,7 @@ foreach(TEST ${MOL_PAIR_TESTS})
+ string(REGEX REPLACE "^.*mol-pair-(.*)\.yaml" "MolPairStyle:\\1"
TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # tests for metal-like atomic systems and related pair styles
+@@ -71,6 +73,7 @@ foreach(TEST ${ATOMIC_PAIR_TESTS})
+ string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml"
"AtomicPairStyle:\\1" TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # tests for Si-like manybody systems and related pair styles
+@@ -79,6 +82,7 @@ foreach(TEST ${MANYBODY_PAIR_TESTS})
+ string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml"
"ManybodyPairStyle:\\1" TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # bond style tester
+@@ -90,6 +94,7 @@ foreach(TEST ${BOND_TESTS})
+ string(REGEX REPLACE "^.*bond-(.*)\.yaml" "BondStyle:\\1" TNAME
${TEST})
+ add_test(NAME ${TNAME} COMMAND test_bond_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # angle style tester
+@@ -101,6 +106,7 @@ foreach(TEST ${ANGLE_TESTS})
+ string(REGEX REPLACE "^.*angle-(.*)\.yaml" "AngleStyle:\\1" TNAME
${TEST})
+ add_test(NAME ${TNAME} COMMAND test_angle_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # kspace style tester, currently uses the pair style tool
+@@ -113,6 +119,7 @@ foreach(TEST ${KSPACE_TESTS})
+ string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1"
TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # tester for timestepping fixes
+@@ -128,6 +135,7 @@ foreach(TEST ${FIX_TIMESTEP_TESTS})
+ string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml"
"FixTimestep:\\1" TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # dihedral style tester
+@@ -139,6 +147,7 @@ foreach(TEST ${DIHEDRAL_TESTS})
+ string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1"
TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
+
+ # improper style tester
+@@ -150,4 +159,5 @@ foreach(TEST ${IMPROPER_TESTS})
+ string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1"
TNAME ${TEST})
+ add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY
${CMAKE_CURRENT_BINARY_DIR})
+ set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT
"LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
++ set_tests_properties(${TNAME} PROPERTIES LABELS "force-style")
+ endforeach()
diff --git a/lammps.spec b/lammps.spec
index 5c92901..6cfe48d 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -8,19 +8,24 @@
%endif
Name: lammps
-Version: 20201029
+Version: 20210929
%global uversion %(v=%{version}; \
months=( "" Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec
); \
d=${v:6:2}; \
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 13%{?dist}
+Release: 1%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
-Url:
https://lammps.sandia.gov
+Url:
https://www.lammps.org/
Source0:
https://github.com/lammps/lammps/archive/%{uversion}.tar.gz#/%{name}-%{uv...
Source1:
https://github.com/google/googletest/archive/release-1.10.0.tar.gz
+Source2:
https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz
+Source3:
https://download.lammps.org/thirdparty/opencl-loader-2021.09.18.tar.gz
+Patch0:
https://github.com/lammps/lammps/commit/01fb33cb5dfbfb028840c4597499332e3...
+Patch1:
https://github.com/lammps/lammps/commit/211df8b7b04fa1bce8e2ba4b151d73801...
+Patch2:
https://github.com/lammps/lammps/pull/2986.patch
BuildRequires: fftw-devel
BuildRequires: gcc-c++
BuildRequires: gcc-fortran
@@ -174,6 +179,9 @@ This package contains data files for LAMMPS.
%prep
%setup -q -n %{name}-%{uversion}
+%patch0 -p1
+%patch1 -p1
+%patch2 -p1
%build
%global _vpath_srcdir cmake
@@ -190,22 +198,24 @@ for mpi in '' mpich openmpi %{?el7:openmpi3} ; do
-DCMAKE_CUSTOM_LINKER="default" \
-DPKG_PYTHON=ON \
-DPKG_VORONOI=ON \
- -DPKG_USER-ATC=ON \
- -DPKG_USER-H5MD=ON \
+ -DPKG_ATC=ON \
+ -DPKG_H5MD=ON \
%{?with_kokkos:-DPKG_KOKKOS=ON -DEXTERNAL_KOKKOS=ON} \
-DPKG_KIM=ON \
-DENABLE_TESTING=ON \
-DGTEST_URL=%{S:1} \
+ -DYAML_URL=%{S:2} \
+ -DOPENCL_LOADER_URL=%{S:3} \
-DPYTHON_INSTDIR=%{python3_sitelib} \
-DCMAKE_INSTALL_SYSCONFDIR=/etc \
-DPKG_GPU=ON -DGPU_API=OpenCL \
-DBUILD_OMP=ON \
-DFFT=FFTW3 \
-%ifnarch x86_64 i686
- -DPKG_USER-INTEL=OFF \
+%ifnarch x86_64 %x86
+ -DPKG_INTEL=OFF \
%endif
-DCMAKE_INSTALL_BINDIR=${MPI_BIN:-%{_bindir}}
-DCMAKE_INSTALL_LIBDIR=${MPI_LIB:-%{_libdir}} -DLAMMPS_MACHINE="${MPI_SUFFIX#_}"
-DLAMMPS_LIB_SUFFIX="${MPI_SUFFIX#_}"
-DCMAKE_INSTALL_MANDIR=${MPI_MAN:-%{_mandir}} \
- ${mpi:+-DBUILD_MPI=ON -DPKG_MPIIO=ON
-DCMAKE_EXE_LINKER_FLAGS="%{__global_ldflags} -Wl,-rpath -Wl,${MPI_LIB}
-Wl,--enable-new-dtags" -DCMAKE_SHARED_LINKER_FLAGS="%{__global_ldflags}
-Wl,-rpath -Wl,${MPI_LIB} -Wl,--enable-new-dtags"} \
+ ${mpi:+-DBUILD_MPI=ON -DPKG_MPIIO=ON
-DCMAKE_EXE_LINKER_FLAGS="%{__global_ldflags} -Wl,-rpath -Wl,${MPI_LIB}
-Wl,--enable-new-dtags" -DCMAKE_SHARED_LINKER_FLAGS="%{__global_ldflags}
-Wl,-rpath -Wl,${MPI_LIB} -Wl,--enable-new-dtags" $(test "$mpi" != openmpi
|| echo "-DMPIEXEC_PREFLAGS=--oversubscribe") } \
$(test -z "${mpi}" && echo -DBUILD_MPI=OFF -DPKG_MPIIO=OFF
-DBUILD_LAMMPS_SHELL=ON -DBUILD_TOOLS=ON)
%cmake_build
test -n "${mpi}" && module unload mpi/${mpi}-%{_arch}
@@ -222,7 +232,7 @@ done
for mpi in '' mpich openmpi %{?el7:openmpi3} ; do
old_PYTHONPATH="${PYTHONPATH}"
test -n "${mpi}" && module load mpi/${mpi}-%{_arch} && export
PYTHONPATH="${MPI_PYTHON3_SITEARCH}:${PYTHONPATH}"
- %ctest
+ %ctest --label-exclude force-style
test -n "${mpi}" && module unload mpi/${mpi}-%{_arch} &&
export PYTHONPATH="${old_PYTHONPATH}"
done
@@ -239,6 +249,7 @@ done
%{_mandir}/man1/msi2lmp.*
%{_bindir}/binary2txt
%{_bindir}/chain.x
+%{_bindir}/micelle2d.x
%files devel
%{_libdir}/liblammps.so
@@ -256,8 +267,8 @@ done
%{_libdir}/mpich*/lib/cmake/LAMMPS
%files -n python%{python3_pkgversion}-%{name}
-%{python3_sitelib}/%{name}.py*
-%{python3_sitelib}/__pycache__/%{name}.*
+%{python3_sitelib}/%{name}/
+%{python3_sitelib}/%{name}-*.egg-info
%files headers
%license LICENSE
@@ -296,6 +307,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Thu Sep 30 2021 Christoph Junghans <junghans(a)votca.org> - 20210929-1
+- Version bump to 20210929 (bug #2009115)
+
* Tue Aug 10 2021 Orion Poplawski <orion(a)nwra.com> - 20201029-13
- Rebuild for hdf5 1.10.7
diff --git a/sources b/sources
index b71595a..3a34901 100644
--- a/sources
+++ b/sources
@@ -1,2 +1,4 @@
-SHA512 (lammps-patch_29Oct2020.tar.gz) =
57b78bbc7afcf9e696bfdad3dbb969b1fa790ec4b52941580e283768e53ff5fdc9ce4056693ed75c7893c1bc20f02401623c30574a15b7d18f47836b8cf4c099
+SHA512 (opencl-loader-2021.09.18.tar.gz) =
92e11dbca4c3bfaa27339e8864d5227c33230c0364bd00c832a7978a6121bbe136c107755a1225fa15810ea6bfb931f533f30365ff563ef52be0e08f5601ffab
+SHA512 (yaml-0.2.5.tar.gz) =
dadd7d8e0d88b5ebab005e5d521d56d541580198aa497370966b98c904586e642a1cd4f3881094eb57624f218d50db77417bbfd0ffdce50340f011e35e8c4c02
SHA512 (release-1.10.0.tar.gz) =
bd52abe938c3722adc2347afad52ea3a17ecc76730d8d16b065e165bc7477d762bce0997a427131866a89f1001e3f3315198204ffa5d643a9355f1f4d0d7b1a9
+SHA512 (lammps-patch_29Sep2021.tar.gz) =
8613dbd18c5cf44547dcb3c7964bd65b68e8cf5477336c4ee624112bdabbd866dd923b847ca6d6ab8ca37214e7ffcb971c9383d90d439d7a969652746cbe85dd
commit 43662f6b50351b868ab584b44c8b56175d41c8b5
Author: Orion Poplawski <orion(a)nwra.com>
Date: Mon Aug 9 20:05:55 2021 -0600
Rebuild for hdf5 1.10.7
diff --git a/lammps.spec b/lammps.spec
index e038279..5c92901 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -15,7 +15,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 12%{?dist}
+Release: 13%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -296,6 +296,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Tue Aug 10 2021 Orion Poplawski <orion(a)nwra.com> - 20201029-13
+- Rebuild for hdf5 1.10.7
+
* Thu Jul 22 2021 Fedora Release Engineering <releng(a)fedoraproject.org> -
20201029-12
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
commit 9adc27554e426a19235717df77b0da576b311927
Author: Fedora Release Engineering <releng(a)fedoraproject.org>
Date: Thu Jul 22 10:38:14 2021 +0000
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng(a)fedoraproject.org>
diff --git a/lammps.spec b/lammps.spec
index 7e0ba31..e038279 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -15,7 +15,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 11%{?dist}
+Release: 12%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -296,6 +296,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Thu Jul 22 2021 Fedora Release Engineering <releng(a)fedoraproject.org> -
20201029-12
+- Rebuilt for
https://fedoraproject.org/wiki/Fedora_35_Mass_Rebuild
+
* Tue Jul 13 2021 Björn Esser <besser82(a)fedoraproject.org> - 20201029-11
- Properly set BLA_VENDOR to FlexiBLAS for cmake >= 3.19
commit b2130cb17ff4357e8ecf843da4a2dcf96e5cdd31
Author: Björn Esser <besser82(a)fedoraproject.org>
Date: Tue Jul 13 20:42:29 2021 +0200
Properly set BLA_VENDOR to FlexiBLAS for cmake >= 3.19
diff --git a/lammps.spec b/lammps.spec
index c272d5f..7e0ba31 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -1,7 +1,10 @@
-%if 0%{?fedora} >= 33
+%if 0%{?fedora} >= 33 || 0%{?rhel} >= 9
%global blaslib flexiblas
+%global cmake_blas_flags -DBLA_VENDOR=FlexiBLAS
%else
%global blaslib openblas
+%global blasvar o
+%global cmake_blas_flags -DBLAS_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so
-DLAPACK_LIBRARIES=%{_libdir}/lib%{blaslib}%{blasvar}.so
%endif
Name: lammps
@@ -12,7 +15,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 10%{?dist}
+Release: 11%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -182,8 +185,7 @@ for mpi in '' mpich openmpi %{?el7:openmpi3} ; do
%{cmake3} \
-C cmake/presets/all_on.cmake \
-C cmake/presets/nolib.cmake \
- -DBLAS_LIBRARIES="-l%{blaslib}" \
- -DLAPACK_LIBRARIES="-l%{blaslib}" \
+ %{cmake_blas_flags} \
-DCMAKE_TUNE_FLAGS='' \
-DCMAKE_CUSTOM_LINKER="default" \
-DPKG_PYTHON=ON \
@@ -294,6 +296,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Tue Jul 13 2021 Björn Esser <besser82(a)fedoraproject.org> - 20201029-11
+- Properly set BLA_VENDOR to FlexiBLAS for cmake >= 3.19
+
* Tue Jun 22 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-10
- Rebuild for kokkos
commit a82486654c98dac7a24dba0a447388a8a1da8d10
Author: Christoph Junghans <junghans(a)votca.org>
Date: Tue Jun 22 20:28:06 2021 -0600
Rebuild for kokkos
diff --git a/lammps.spec b/lammps.spec
index 2cbd887..c272d5f 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -12,7 +12,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 9%{?dist}
+Release: 10%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -294,6 +294,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Tue Jun 22 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-10
+- Rebuild for kokkos
+
* Fri Jun 04 2021 Python Maint <python-maint(a)redhat.com> - 20201029-9
- Rebuilt for Python 3.10
commit 88c405876acb278dcbd194592cb9b72bbb5201f3
Author: Python Maint <python-maint(a)redhat.com>
Date: Fri Jun 4 20:08:32 2021 +0200
Rebuilt for Python 3.10
diff --git a/lammps.spec b/lammps.spec
index f3ab9ee..2cbd887 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -12,7 +12,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 8%{?dist}
+Release: 9%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -294,6 +294,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Fri Jun 04 2021 Python Maint <python-maint(a)redhat.com> - 20201029-9
+- Rebuilt for Python 3.10
+
* Sun May 02 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-8
- Rebuild for kokkos-3.4.00
commit 1675613c0480375225997001c4ad2c5947a86b22
Author: Christoph Junghans <junghans(a)votca.org>
Date: Sun May 2 09:14:47 2021 -0600
Rebuild for kokkos-3.4.00
diff --git a/lammps.spec b/lammps.spec
index 46ff345..f3ab9ee 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -12,7 +12,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 7%{?dist}
+Release: 8%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -294,6 +294,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Sun May 02 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-8
+- Rebuild for kokkos-3.4.00
+
* Sat May 01 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-7
- Rebuild for kokkos-3.4.00
commit cad7831c14f026c65f321ac6df96c5d9316632a3
Author: Christoph Junghans <junghans(a)votca.org>
Date: Sat May 1 07:31:52 2021 -0600
Rebuild for kokkos-3.4.00
diff --git a/lammps.spec b/lammps.spec
index b15de12..46ff345 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -12,7 +12,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 6%{?dist}
+Release: 7%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -294,6 +294,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Sat May 01 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-7
+- Rebuild for kokkos-3.4.00
+
* Tue Jan 26 2021 Fedora Release Engineering <releng(a)fedoraproject.org> -
20201029-6
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
commit fdb28e8e714f585bfd00815474f1645413de4b01
Author: Tomas Hrnciar <thrnciar(a)redhat.com>
Date: Mon Apr 19 13:18:31 2021 +0200
BuildRequire setuptools explicitly
See
https://fedoraproject.org/wiki/Changes/Reduce_dependencies_on_python3-set...
diff --git a/lammps.spec b/lammps.spec
index 3fb8155..b15de12 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -28,6 +28,7 @@ BuildRequires: python%{python3_pkgversion}-mpi4py-openmpi
BuildRequires: mpich-devel
BuildRequires: python%{python3_pkgversion}-mpi4py-mpich
BuildRequires: python%{python3_pkgversion}-devel
+BuildRequires: python%{python3_pkgversion}-setuptools
BuildRequires: fftw3-devel
BuildRequires: zlib-devel
BuildRequires: gsl-devel
commit 52419b5173de01d50fd8f3cb9e323228f56e5868
Author: Fedora Release Engineering <releng(a)fedoraproject.org>
Date: Tue Jan 26 16:20:50 2021 +0000
- Rebuilt for
https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
Signed-off-by: Fedora Release Engineering <releng(a)fedoraproject.org>
diff --git a/lammps.spec b/lammps.spec
index a3cf3b9..3fb8155 100644
--- a/lammps.spec
+++ b/lammps.spec
@@ -12,7 +12,7 @@ Version: 20201029
m=${v:4:2};
y=${v:0:4};
echo patch_${d#0}${months[${m#0}]}${y})
-Release: 5%{?dist}
+Release: 6%{?dist}
Summary: Molecular Dynamics Simulator
License: GPLv2
Url:
https://lammps.sandia.gov
@@ -293,6 +293,9 @@ done
%config %{_sysconfdir}/profile.d/lammps.*
%changelog
+* Tue Jan 26 2021 Fedora Release Engineering <releng(a)fedoraproject.org> -
20201029-6
+- Rebuilt for
https://fedoraproject.org/wiki/Fedora_34_Mass_Rebuild
+
* Sat Jan 23 2021 Christoph Junghans <junghans(a)votca.org> - 20201029-5
- Rebuild for kokkos-3.3.01