f966b53bd2
Merge branch 'lammps:develop' into mliappy_unified
2022-07-14 02:11:45 -06:00
6e34856c77
Merge branch 'develop' into feature_pace-al
2022-07-09 15:14:20 -04:00
b8acd2e31d
Merge pull request #3329 from stanmoore1/kk_update_3.6.1
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Update Kokkos library in LAMMPS to v3.6.1
2022-07-04 10:43:55 -04:00
146b00c395
Merge pull request #3307 from lammps/fix-mdi-aimd-enhance
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MDI package enhancements
2022-07-01 20:48:40 -04:00
cf49042fe6
Update Kokkos version in CMake
2022-07-01 14:13:08 -06:00
0157a7d0d3
make certain to switch to the expected source folder when building n2p2 lib
2022-07-01 05:49:24 -04:00
4ff683a3ca
MPI may need to include multiple folders (e.g. on Ubuntu with OpenMPI)
2022-07-01 00:05:04 -04:00
e34e9aca48
improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
2022-06-30 15:45:52 -04:00
a14f0cfd6c
Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
2022-06-28 12:54:27 -05:00
56cb2f3077
update external library version and md5sum
2022-06-28 13:44:41 -04:00
80e1020648
update ML-PACE.cmake and lib/pace for v.2022.06.27
2022-06-27 18:47:09 +02:00
afd8e1d060
ML-PACE.cmake: move library pace build configuration (CMakeLists.txt) to lammps-user-pace repo
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compute_pace.cpp: comment out logmessage
2022-06-27 12:37:33 +02:00
ad3387143a
add crosscompiling with MPI support to plugins package
2022-06-24 06:51:29 -04:00
6273e593a3
add "package" target to support building a windows installer with NSIS
2022-06-24 01:20:33 -04:00
db079cd620
must set thirdparty download URL variable for downloading MPICH4Win
2022-06-23 22:27:04 -04:00
ab1913f240
- add pair_pace_al.cpp/h
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- upgrade ML-PACE.cmake: reuse local PACE codebase or download and unarchive (default behaviour)
- pair_pace.cpp: remove unused variable, change pACE->PACE
2022-06-23 15:12:30 +02:00
474e6a03d0
WIP: configuring ML-PACE.cmake to work with pace/al
2022-06-23 10:43:08 +02:00
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
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
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
a43b24781c
Merge branch 'develop' into mliappy_unified
2022-05-20 11:26:54 -06:00
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
72209b0617
Merge pull request #3258 from akohlmey/create-atoms-mesh
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Create atoms from STL mesh
2022-05-17 18:11:41 -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
6722d3fb00
add simple STL binary to ASCII converter (based on Wikipedia specs)
2022-05-07 16:26:25 -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
531e553162
Merge branch 'amoeba' into amoeba-gpu
2022-04-22 16:10:24 -05:00
1df430aef4
align with doc folder makefile
2022-04-21 12:02:05 -04:00
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
ebbace403a
Initial commit of mliap unified work
2022-04-15 14:22:46 -06:00
