db4e69bf38
further simplification by making STUBS an interface and alias to MPI::MPI_CXX
2022-01-28 01:00:37 -05:00
62ff23abe7
simplify building serial executables by incorporating the STUBS/mpi.o object in LAMMPS library
2022-01-27 15:59:48 -05:00
053d915fc4
drop -ffast-math for HIP also when compiling with CMake
2021-12-27 20:14:30 -05:00
88f8e41702
PHONON package is now only a soft dependency on KSPACE
2021-12-18 18:22:47 -05:00
abd3df0c5a
Merge pull request #3040 from akohlmey/collected-small-changes
...
Collected small changes and bugfixes
2021-12-10 15:51:13 -05:00
4d4c04dd7c
include support for building with plumed 2.7.3 and 2.6.5
2021-12-01 10:56:23 -05:00
420c1097a9
Update Kokkos CMake file
2021-11-30 11:02:11 -07:00
b95e12bb6c
add additional function argument where we can supply our own CMakeLists.txt file
2021-11-03 11:50:39 -04:00
6479116419
Merge branch 'develop' into multi-config-support
2021-11-02 16:39:12 -04:00
c5d6a310d8
Fixed cmake build script for QUIP in cases where MATH_LINKOPTS variable not set
2021-10-29 11:32:03 +02:00
153e77864d
Use LAMMPS_THIRDPARTY_URL variable for EIGEN3_URL
2021-10-27 16:45:08 -04:00
c0c45be357
bugfix Fedora CMake compilation
2021-10-27 17:19:18 +02:00
9895d8436a
update/clean downloading the ML-PACE/v.2021.10.25.tar.gz
2021-10-27 16:03:44 +02:00
c911cd52bb
whitespace
2021-10-27 08:24:07 -04:00
4551bf4bc0
yaml-cpp-pace: bugfix in CMakeLists.txt
2021-10-26 10:19:11 +02:00
52d99700ec
Download and compile modified YAML-cpp 0.6.3 in namespace YAML_PACE
2021-10-25 17:34:08 +02:00
6e3fcce9e1
move download and extract code into function
2021-10-21 17:35:49 -04:00
5e102e1bfe
ML-PACE.cmake: find_package(yaml-cpp 0.6.3 EXACT QUITE) first, otherwise dowload from github/yaml-cpp tag 0.6.3
2021-10-18 18:43:38 +02:00
cd526ad54c
try to find system libyaml-cpp v.0.6.3 library, otherwise use downloaded one
2021-10-14 15:16:48 +02:00
77d830bf3a
update YAML-CPP library target name to yaml-cpp-pace
2021-10-12 18:15:31 +02:00
510987dc80
Merge branch 'master' into multi-config-support
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# Conflicts:
# cmake/Modules/Packages/MSCG.cmake
# examples/plugins/CMakeLists.txt
2021-10-11 17:03:41 -04:00
124f7760d8
Merge branch 'master' into feature/ml-pace-multispecies
2021-10-11 07:30:22 -04:00
45ea2b0431
update eigen3 to the latest release and move download to our own server
2021-10-02 22:52:03 -04:00
cf06620538
raise the C++ standard to be at least C++14 when Kokkos is enabled.
...
This still allows to request a later standard for as long as it is C++14 or later
2021-10-01 15:16:40 -04:00
7fbd2138bd
recover cross-compilation with mingw64
2021-09-29 15:13:55 -04:00
32049c3484
adopt for new multispecies PACE implementation
2021-09-29 16:04:09 +02:00
aa59f7bd91
must have patch command available to compile ScaFaCoS
2021-09-29 07:50:53 -04:00
af7c613200
portability improvement
2021-09-29 07:50:13 -04:00
f7238de5d5
detect and error out if BLAS/LAPACK libraries variables are a list
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This will cause external project compilation to fail since the semi-colons
are converted to blanks, but one cannot properly escape the variables.
So far the only viable solution seems to be to convert the scripts from
using ExternalProject_add() to FetchContent and add_subdirectory()
2021-09-29 07:45:07 -04:00
23e173d44f
compiling ML-HDNNP with downloaded n2p2 lib requires the sed command
2021-09-29 07:27:49 -04:00
ea030c6dd8
Merge branch 'master' into collected-small-changes
2021-09-26 18:12:40 -04:00
0b2a4ec4e7
Building voro++ lib as part of LAMMPS requires the "patch" program
2021-09-24 17:07:59 -04:00
f5fa892ec8
Merge pull request #2916 from rbberger/rocm_updates
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Updates to support ROCm 4.3 in GPU package
2021-09-22 16:23:19 -04:00
407f032a55
Update CMake variable descriptions
2021-09-22 15:14:39 -04:00
d89e6f6765
do not downgrade C++ standard when adding the KOKKOS package
2021-09-21 23:52:49 -04:00
342ca7ff1d
add multi-config build support for MSCG package
2021-09-21 22:02:37 -04:00
2382d6c71d
handle changes in GAP repo
2021-09-18 16:36:18 -04:00
b1ebaa298c
build "fat" cuda binaries only with known toolkits
2021-09-14 17:17:38 -04:00
8db2d64f11
Updates to support ROCm 4.3 in GPU package
2021-08-31 17:56:01 -04:00
62564b0a5c
cmake: only use LMP_KOKKOS define in build interface
2021-08-17 15:52:09 -06:00
d321202908
Add change from @junghans
2021-08-17 10:27:50 -06:00
9fa255b3ff
Fix issue when building Kokkos with CMake
2021-08-17 10:09:39 -06:00
f23b04f9b6
update Eigen3 to support the latest stable release 3.3.9
2021-08-07 10:09:06 -04:00
88604328f5
workaround for PGI compilers
2021-08-07 10:09:06 -04:00
e29bd3d157
update defines from -DLMP_USER-<PKG> to -DLMP_<PKG> for consistency
2021-08-06 14:07:43 -04:00
f39c5178d8
update plumed to version 2.7.2 and drop workaround for 2.7.1
2021-07-27 09:56:52 -04:00
f8f4af471f
general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
2021-07-21 21:52:25 -04:00
600b0d34ca
disable install command for build libquip.a (not needed)
2021-07-20 19:31:04 -04:00
d8ca3e4b16
add support for automatically downloading and building libquip
2021-07-20 16:00:42 -04:00
ac903ec291
update list of non-style KOKKOS package sources with newly added file
2021-07-10 10:55:07 -04:00
