2f60db4aba
Merge remote-tracking branch 'upstream/develop' into upd/refactor-includes
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# Conflicts:
# cmake/Modules/Packages/ML-PACE.cmake
2022-10-15 18:07:07 +02:00
33681b5d84
WIP: update ML-PACE.cmake
2022-10-15 18:06:07 +02:00
c113253e2d
Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.7
2022-10-10 13:44:02 -07:00
1fb07387b9
Merge pull request #3479 from yury-lysogorskiy/feature/pace-al
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BUGFIX: address issue with compilation KOKKOS + pace/extrapolation
2022-10-10 14:57:13 -04:00
c7560a63e3
BUGFIX: address issue with compilation KOKKOS + pace/extrapolation (in wigner_3j.hpp) by moving #include "wigner_3j.hpp" from ace_clebsch_gordan.h to .cpp
2022-10-10 14:14:09 +02:00
1e1311cf40
Merge pull request #3478 from wmbrownIntel/gpu_init_fix
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GPU Package Initialization Fixes
2022-10-09 17:57:12 -04:00
50263021b6
must check for DESTDIR environment variable during "make install" NOT during configuring
2022-10-08 16:17:57 -04:00
878c56da69
revert to using --prefix, but only use --root when DESTDIR is set
2022-10-08 15:39:03 -04:00
90b590dd3b
synchronize intel compiler flag tweaks with cmake, turn off one more warning
2022-10-08 10:54:33 -04:00
60c12540db
Merge branch 'develop' into fix-cmake-python-install
2022-10-07 17:04:29 -04:00
7157643fdd
Merge pull request #3315 from yury-lysogorskiy/feature/pace-al
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ML_PACE with extrapolation grade / active learning
2022-10-05 20:16:13 -04:00
6ebd520b4f
Merge branch 'develop' of github.com:lammps/lammps into kk_update_3.7
2022-10-04 14:59:48 -06:00
923caf6281
Update CMake
2022-10-04 14:14:45 -06:00
82d6c1de99
recover MDI library build with windows cross-compilation
2022-10-04 15:48:01 -04:00
2d3e4fdd9a
make MDI package cmake config compatible with multi-config builders
2022-10-03 16:07:00 -04:00
840e3398b8
silence warning with CMake 3.24 and later
2022-10-03 16:06:59 -04:00
5da63b1e1d
Merge branch 'develop' into feature/pace-al
2022-09-27 14:01:58 -04:00
502fd0eff8
ML-PACE.cmake: update tag and MD5 hashsum
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pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
2022-09-27 17:04:16 +02:00
d34d5139cb
use CMakeLists.txt file that ships with PACE library
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this sets the necessary define so that the compilation hack is no longer needed
2022-09-25 17:55:11 -04:00
fc830d1397
restore original ML-PACE CMake code and update for new dependencies
2022-09-25 17:10:49 -04:00
2e3fc4c054
Merge branch 'develop' into feature/pace-al
2022-09-25 16:01:48 -04:00
c581fca39a
Merge branch 'develop' into mliappy_unified
2022-09-24 03:07:31 -04:00
ea8f08c295
update "make install" for cmake to correctly install LAMMPS python module.
2022-09-22 22:44:45 -04:00
8d6629cb80
update MDI library to version 1.4.12 which plugs memory leaks on initialization
2022-09-18 11:04:57 -04:00
797a45232c
Merge branch 'fix-pair-dump-skip' into feature/pace-al
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# Conflicts:
# src/fix_pair.cpp
2022-09-15 11:07:24 +02:00
e89899955b
Merge branch 'lammps:develop' into mliappy_unified
2022-09-15 03:01:03 -06:00
1abfec066c
update MDI library version to 1.4.11
2022-09-12 12:30:34 -04:00
8030fc09e3
augment clang preset so that it switches the fortran standard for flang
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flang (the one officially included in clang) currently only supports f2018
2022-09-10 02:48:16 -04:00
9e5ee01a8a
add a hard dependency of EXTRA-MOLECULE on MOLECULE
2022-09-10 02:19:17 -04:00
3d7a31a59f
Merge branch 'lammps:develop' into mliappy_unified
2022-09-09 14:03:43 -06:00
ffb8b8ba97
Merge branch 'develop' into mdi-tweak
2022-09-09 00:03:39 -04:00
1cd47b762b
Update MDI plugin code
2022-09-09 02:28:06 +00:00
5c73befc66
upgrade to MDI 1.4.9
2022-09-07 13:57:20 -06:00
d65a6b9404
make procedure to replace downloaded potential file atomic
2022-09-02 13:00:29 -04:00
48b086b717
protect potential file download against paths with blanks
2022-09-02 08:04:11 -04:00
8a06ba415b
update MDI version for CMake
2022-08-30 15:33:53 -06:00
4e5604daef
Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
2022-08-30 16:07:10 +02:00
af5eacfe8c
Merge branch 'lammps:develop' into mliappy_unified
2022-08-10 21:58:37 -06:00
f92e57ba9e
Must always enable exception handler with MSVC and also with Intel classic on windows.
2022-08-06 19:58:44 -04:00
f7b19a3d47
Merge branch 'lammps:develop' into mliappy_unified
2022-08-01 01:12:14 -06:00
2ce33c14b7
Merge pull request #3365 from pvelesko/chip_spv
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Add CMake and GNU make support for HIP via CHIP-SPV
2022-07-29 06:33:55 -04:00
6a5d56994a
PR comments
2022-07-27 06:25:36 +00:00
b2cdc40919
Enable CHIP-SPV support
2022-07-26 16:00:43 +00:00
48aa9cf7ba
Merge pull request #3359 from akohlmey/correct-misc-mc-depend
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Add package dependency handling for pair style srp/react
2022-07-21 14:39:23 -04:00
16e85a9f89
Merge pull request #3360 from akohlmey/update-linalg
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Add missing functions for LATTE to linalg library
2022-07-21 13:09:56 -04:00
1f4447d1cd
add USE_INTERNAL_LINALG to workaround passing BLAS/LAPACK settings to external projects
2022-07-21 05:42:23 -04:00
3c99a6b5c4
Correctly handle the dependency of pair style (and fix) srp/react on the MC package
2022-07-20 17:01:44 -04:00
5eec9da8fe
make search for python libraries consistent with search for python interpreter
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- apply same semantics of selecting the interpreter than the main cmake script
- make certain that we search for the interpreter first
- when searching for the library find the version matching the interpreter
- error out when library version and interpreter version does not match
2022-07-19 13:28:43 -04:00
b655088657
adjust search for python interpreter so it is consistent with manual
2022-07-19 13:26:50 -04:00
ed73c21a21
Set path to python interpreter when running in a virtual environment
2022-07-19 13:25:05 -04:00
