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
c19641f8b3
synchronize CMake scripting with upstream
2023-01-11 01:04:32 -05:00
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
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
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
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
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
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
2085c10002
update version of lib-pace to v.2021.10.25.fix2
2022-05-25 17:56:24 +02:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
1959cd7037
download, build, and link missing png and zlib libraries with CMake
2022-05-22 17:45:42 -04:00
4f45ae2ef6
improve support for intel compilers on windows
2022-05-18 09:14:18 -04:00
7646592f05
recognize the new LLVM based intel compiler as intel compiler
2022-05-18 08:54:26 -04:00
e94275391c
Merge branch 'develop' into collected-small-changes
2022-05-17 22:10:15 -04:00
55e0af930b
Merge pull request #3269 from yury-lysogorskiy/master
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Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 19:50:49 -04:00
8ffe2a206c
Update ML-PACE installation to v.2021.10.25.fix version
2022-05-17 22:41:43 +02:00
9a9bb749fa
Merge remote-tracking branch 'github/develop' into collected-small-changes
2022-05-14 10:39:18 -04:00
3782eea7c4
must always compile MDI library with position independent code
2022-05-13 18:25:59 -04:00
056fd8be8f
always build yaml-cpp included in PACE as static library
2022-05-13 17:00:37 -04:00
5986e11d43
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.6.0
2022-05-06 12:04:00 -06:00
e5e3478afd
Update CMake
2022-05-05 12:30:37 -06:00
c05af749df
Merge branch 'develop' of https://github.com/lammps/lammps into hipfft
2022-05-05 12:15:28 -04:00
8cdbf380cf
Add support for hipFFT backend in PPPMKokkos.
2022-04-27 09:22:59 +10:00
7aaa71d22e
Merge remote-tracking branch 'lammps/develop' into electrode
2022-04-26 10:29:39 +02:00
96e22b1104
disable CUDA support with Eigen3
2022-04-20 18:50:55 -04:00
c62e2ad4d1
disable warnings with PGI/NVHPC compilers and import CMAKE_TUNE_FLAGS
2022-04-20 17:39:33 -04:00
64b1c45a49
update MDI library and checksum
2022-04-14 17:27:20 -04:00
f3363070e7
remove support for CUDA toolkits before version 8 and GPUs older than Kepler
2022-04-12 15:48:16 -04:00
1a2d83ab01
HDF5 library may be parallel which is an error with serial LAMMPS
2022-04-10 12:07:54 -04:00
19b42bc726
Merge branch 'develop' into electrode
2022-04-09 06:31:22 -04:00
674d2a6788
Merge branch 'develop' into remove-message-package
2022-04-09 00:25:11 -04:00
093667799d
Merge branch 'develop' into mdi-expand
2022-04-08 20:58:53 -04:00
521d45dcc6
remove MESSAGE package from CMake
2022-04-08 18:00:36 -04:00
ab0e5d5568
Fix for building GPU backend on ROCm 5.0+
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Change-Id: I32ad9be86d6a0467ccae555a1d0272813c905e97
2022-04-07 17:48:03 -04:00
ff107315cb
need to always extract the path to MPI include directory
2022-03-26 23:20:57 -04:00
