ca76ff360f
augment cmake library search path to include the CUDA stubs library folder
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this will help configuring and compiling LAMMPS with CUDA support on
machines where there is no CUDA driver installed
2022-03-10 21:17:58 -05:00
11ba2adbe7
add support for plumed 2.6.6, 2.7.4, and 2.8.0 (default 2.7.4)
2022-02-25 16:34:37 -05:00
9d518ee1e2
must ensure that BUILD_SHARED_LIBS retains its original value
2022-02-13 10:00:19 -05:00
c32dca2009
avoid failures with "most" presets
2022-02-10 20:11:27 -05:00
4d5bb08ead
make searching for python interpreter and development version futureproof and more consistent
2022-02-10 14:41:25 -05:00
9bfd6375eb
avoid triggering bogus make file target errors
2022-02-03 18:00:34 -05:00
6bfb7a5521
require OpenMP 4 or later for KOKKOS with OpenMP enabled
2022-02-03 16:07:33 -05:00
b7b7a74c52
when building KOKKOS as part of the LAMMPS build, always build static libs
2022-02-03 12:23:25 -05:00
76c57d54c1
Merge pull request #3102 from akohlmey/mpi-stubs-simplify
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Porting unit tests to run natively on Windows
2022-01-31 21:37:48 -05:00
af8d1bd768
fix typo
2022-01-30 09:00:39 -05:00
4b22962ec1
roll back MPI target alias change one more time. must wait until CMake 3.11 or later is minimum
2022-01-30 08:47:46 -05:00
dc0e013297
create alias target MPI::ANY_CXX to be used instead of MPI::MPI_CXX
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With this alias it is possible to transparently refer to either the
real imported MPI library or to the MPI stub library. this further
reduced the need for if statements related to MPI. Some uses of
MPI::MPI_CXX remain but they are all in branches of the script code
where BUILD_MPI is enabled and thus the imported target will be present.
2022-01-30 07:48:16 -05:00
d6fa3a08cd
roll back library aliasing changes as that negatively interferes with unit tests
2022-01-28 21:54:32 -05:00
17cb137f3e
Merge branch 'master' into OptimizedDynamicalMatrix
2022-01-28 11:08:31 -08:00
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
40c0925cb4
Updated and added third order kokkos
2021-12-14 14:25:49 -08:00
5b57d662c3
Merge branch 'develop' into OptimizedDynamicalMatrix
2021-12-14 08:35:58 -05:00
abd3df0c5a
Merge pull request #3040 from akohlmey/collected-small-changes
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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
367c9dff05
Compilable kokkos dynamical matrix command
2021-11-09 15:21:39 -08:00
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.
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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
