b6a87390a3
revert MD5 hash to current value after GitHub reversed its change
2023-01-31 20:28:04 -05:00
72178631c5
update N2P2 library to version 2.2.0
2023-01-31 20:27:57 -05:00
f8859c5fca
implement download fallback URLs pointing to download.lammps.org for CMake
2023-01-31 20:22:06 -05:00
d9675b5da4
Fix QUIP compilation with Intel compilers.
2023-01-30 08:11:52 -05:00
697e5b15ec
forcibly disable COMPRESS package is zlib is not found
2023-01-27 07:29:25 -05:00
3cee69a077
correct Kokkos device/arch info ouput in CMake summary
2023-01-11 18:15:56 -05:00
de89a25a25
final CMake sync with upstream
2023-01-11 05:03:00 -05:00
c19641f8b3
synchronize CMake scripting with upstream
2023-01-11 01:04:32 -05:00
fe138fc75c
add support for building/using the ADIOS package without MPI
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This needs the ADIOS2 installation being configured accordingly.
2023-01-10 12:38:20 -05:00
8a3f7560c9
drop special OpenMP flags from presets. Will be detected by FindOpenMP.
2022-10-26 22:46:21 -04:00
8406e92a9a
downgrade KOKKOS OpenMP check to version 3.1
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need to apply special exception for NVHPC/PGI compilers
2022-10-26 22:46:13 -04:00
3b376b4448
modernize OpenMP detection and check for omp.h in CMake
2022-10-26 22:46:03 -04:00
ca3b7be623
add compatibility to VTK version 9.0 and above
2022-10-24 16:25:25 -04:00
036a1e47d2
replace one more suffix
2022-10-22 22:28:35 -04:00
3a058f278d
Python support in ML-IAP requires NumPy. Check for it if CMake supports it.
2022-10-21 15:50:08 -04:00
0f7f0b5f86
find cythonize executable on recent FreeBSD versions
2022-10-21 11:39:02 -04:00
3de7534b84
try to make more portable (in case this ever gets ported to windows)
2022-10-21 11:38:50 -04:00
7065462faf
add md5sums for plumed 2.7.5 and 2.8.1, update default version to 2.8.1
2022-10-21 11:38:40 -04:00
f30fba0061
support paths with blanks and avoid race condition when updating potentials
2022-09-02 21:33:30 -04:00
13d78c3afa
Update Kokkos version in CMake
2022-07-04 10:49:03 -04:00
e7b36c7b90
make certain to switch to the expected source folder when building n2p2 lib
2022-07-01 05:49:07 -04:00
d7804e3770
MPI may need to include multiple folders (e.g. on Ubuntu with OpenMPI)
2022-06-30 23:53:57 -04:00
337794a9e9
add crosscompiling with MPI support to plugins package
2022-06-24 06:52:08 -04:00
5f5fb895ff
add "package" target to support building a windows installer with NSIS
2022-06-24 01:25:54 -04:00
0302d03bc6
must set thirdparty download URL variable for downloading MPICH4Win
2022-06-23 23:20:49 -04:00
deac9f05b1
move the created wheel to the build folder at the end
2022-06-17 08:05:28 -04:00
b0d2cc3052
we can build a plugin instead
2022-06-04 19:23:32 -04:00
a232bd3302
refactor LAMMPS plugin building to share more code and to add a demo for ML-PACE
2022-06-04 10:59:25 -04:00
3beb071d38
make plugin compilation settings with MSVC consistent and more compile specific
2022-06-04 05:15:14 -04:00
f68247ad6a
add ML-PACE and PLUGIN packages to be compiled with MinGW cross-compilers
2022-06-03 05:10:00 -04:00
2da61d69a1
Merge pull request #3289 from akohlmey/collected-small-changes
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A few last minutes updates and fixes for the next patch release
2022-06-02 20:16:39 -04:00
aad4d093b8
correctly handle the situation that the build folder may have multiple libs downloaded
2022-06-02 18:18:32 -04:00
2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
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- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
8e415f0c00
try to enforce QUIP submodule update strategy
2022-06-01 22:26:35 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
4c36c79652
remove feature for automatic jpeg/png/zlib library download and build
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this is a post-stable feature and would require a general rewrite of offline processing
2022-05-28 15:20:22 -04:00
3615639bdd
Check for a working internet connection.
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With this check we only do automatic downloads if the check passes
2022-05-28 04:55:10 -04:00
e2dd08a93e
Better handle file- or path-names with spaces
2022-05-28 04:55:10 -04:00
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
3662d998ee
fix typo + cut-n-paste error
2022-05-23 11:53:58 -04:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
46df8abe75
rename jpeg cmake file for consistency
2022-05-22 17:49:54 -04:00
d905d3fbf5
reorganize build settings and presets
2022-05-22 17:46:12 -04:00
1959cd7037
download, build, and link missing png and zlib libraries with CMake
2022-05-22 17:45:42 -04:00
7d3d986d18
download, build, and link a missing jpeg library with CMake
2022-05-22 14:03:20 -04:00
361e303177
fix cut-n-paste error
2022-05-19 04:14:31 -04:00
0c73c9307f
Add configurations for Intel Compilers on Windows
2022-05-18 23:20:57 -04:00
b5830aae83
suppress excessive warnings and undesired aborts with Intel LLVM compiler
2022-05-18 21:43:09 -04:00
c16f40eb7c
don't enable OpenMP together with CUDA for KOKKOS by default
2022-05-18 12:23:38 -04:00
acbeae075a
no need to suppress nvcc warnings about pragmas with Clang as host compiler
2022-05-18 12:17:06 -04:00
