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
11ee3759df
use consistent formatting
2021-10-27 08:22:18 -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
89808266dd
remove obsolete file
2021-10-22 13:46:13 -04:00
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
59d79ce176
update googletest to version 1.11
2021-10-16 07:16:40 -04:00
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
...
# 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
50d997526c
a few more MSVC++ tweaks for improved compatibility and fewer warnings
2021-10-06 16:18:21 -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
e80eea56ba
Added udirect2b and umutual2b for hippo
2021-09-28 14:59:39 -05:00
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
fe64649e49
Merge branch 'master' into multi-config-support
2021-09-20 20:42:03 -04:00
3cab58bffe
small correction
2021-09-18 21:34:30 -04:00
579f08bbbc
add support for compilation of OpenCL loader on FreeBSD
2021-09-18 19:04:08 -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
84c945f7fb
Use multi-config compatible way to integrate googletest for unit testing
2021-09-11 04:50:04 -04:00
8db2d64f11
Updates to support ROCm 4.3 in GPU package
2021-08-31 17:56:01 -04:00
84896fc7d4
add building micelle2d.x
2021-08-26 06:36:27 -04:00
c7357d5731
Merge remote-tracking branch 'github/master' into collected-small-changes
2021-08-26 05:30:50 -04:00
4846d8283e
convert chain.f to fortran 90+ style free format file chain.f90
...
this is to maintain compatibility with some newer fortran compilers
that do not support legacy style fortran by default anymore.
2021-08-25 18:38:08 -04:00
25d9d5dfff
Merge pull request #2895 from rbberger/python_coverage_fix
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Use .coveragerc to configure Python coverage reporting
2021-08-24 14:07:23 -04:00
a26da031aa
Use .coveragerc to configure Python coverage reporting
2021-08-24 11:27:30 -04:00
30821b37e5
replace tabs
2021-08-22 20:43:27 -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
