80e1020648
update ML-PACE.cmake and lib/pace for v.2022.06.27
2022-06-27 18:47:09 +02:00
23959d4330
pair_pace_al.cpp: use comm->me, throw more detailed error when extrapolate
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compute_pace.cpp: comment out logmessage
2022-06-27 13:03:59 +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
4de3f7ed69
intergrate references to dump cfg/uef into the dump command docs
2022-06-25 06:15:49 -04:00
74d1d391b5
fix comm issue with fix bitorsion
2022-06-24 18:14:07 -06:00
5023103dfb
Added placeholder get_dgrad_length2()
2022-06-24 17:42:51 -06:00
2f1d320510
Cleaned up baseline code, prior to parallelization
2022-06-24 17:02:12 -06:00
1817b12332
Merge branch 'develop' into amoeba
2022-06-24 17:01:46 -06:00
1c709eb1ef
udpate doc pages for ELEMENTS command
2022-06-24 15:31:09 -06:00
7a5410a085
support for >ELEMENTS MDI command
2022-06-24 15:09:15 -06:00
c6e12dc6d3
WIP: bevaluator_timestep_shift
2022-06-24 15:04:19 +02:00
79c7a50ffc
PairPACEActiveLearning: add flag is_dump_extrapolative_structures
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compute_pace: add compute_scalar
2022-06-24 14:53:38 +02:00
edf40edfd9
compute_pace.cpp: add scalar max gamma per structure (extracted from MPI-managed pair pace)
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pair_pace_al.h/cpp:
- add Compute *computePaceAtom
-add max_gamma_grade_per_structure
- use nlocal for size of per-atom extrapolation_grade_gamma[]
- bugfix with using current_atom_gamma_grade
2022-06-24 12:51:51 +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
14d472d691
First 3 columns are reference forces and indices, instead of last 3 columns.
2022-06-23 16:30:53 -06:00
cf942e7d5f
may check for MPI library Fortran support only if MPI is enabled
2022-06-23 15:54:04 -04:00
92ae5f656c
Change docs.
2022-06-23 12:45:20 -06:00
8e3a1e84a6
More cleaning up.
2022-06-23 12:32:40 -06:00
2bc50791aa
Clean up files.
2022-06-23 12:16:42 -06:00
19dcd9c623
Merge branch 'lammps:develop' into compute-snap
2022-06-23 14:05:11 -04:00
447c836629
Reverted in.snap.compute
2022-06-23 11:56:46 -06:00
7c44eac0a6
Added more to README and obtain MPI settings from lammps Python module
2022-06-23 11:43:14 -06:00
3e4c6580ec
(WIP) add compute_pace.cpp/h
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pair_pace_al.cpp: allocate map
2022-06-23 18:47:16 +02:00
bd10d17be9
(WIP)
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lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy
2022-06-23 16:55:56 +02:00
6d6346feef
pair_pace_al.cpp: remove memory create pair:map
2022-06-23 15:19:02 +02:00
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
114b19f620
make certain that the fix energy is properly reset to zero
2022-06-23 06:51:13 -04:00
53dd173549
Merge branch 'develop' into shake-with-minimize
2022-06-23 06:22:57 -04:00
474e6a03d0
WIP: configuring ML-PACE.cmake to work with pace/al
2022-06-23 10:43:08 +02:00
ae18e1e01c
Merge pull request #3310 from akohlmey/next_patch_release
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Update version strings for the next patch release
2022-06-22 16:26:46 -04:00
ad35bbcb65
Merge pull request #3309 from akohlmey/collected-small-fixes
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More fixes and small changes for the stable release
2022-06-22 15:16:01 -04:00
1099199e93
remove any remap related documentation. add paragraph about file compatibility
2022-06-22 14:22:23 -04:00
2396c16026
Update example and docs.
2022-06-22 09:32:41 -06:00
c5999df303
remove dead code and silence compiler warning about it
2022-06-22 10:32:03 -04:00
9b8c19c1a5
correct docs about how to get synchronized timings
2022-06-22 10:24:56 -04:00
2fb3608462
update/correct contact info
2022-06-22 07:06:16 -04:00
37f056c455
get array and vector sizes from the avaiable APIs
2022-06-22 07:06:00 -04:00
49331be33e
simplify
2022-06-22 07:05:30 -04:00
3f6add4c40
Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
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# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
2022-06-22 06:41:37 -04:00
c0b109f715
Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
2022-06-21 20:53:45 -05:00
b0c673d856
updates from Karl Hammond to adjust his email and correct an error message
2022-06-21 20:37:20 -04:00
b0f4ef8a39
update docs for noremap option to read_restart
2022-06-21 20:19:13 -04:00
7d49ad5924
enable remap for restarting by default, add noremap option
2022-06-21 19:42:17 -04:00
f4342ea7e4
use new version of MDI lib and include Python support
2022-06-21 15:03:22 -06:00
6815b27cd5
step version strings for the next patch release
2022-06-21 08:52:11 -04:00
ad20e54638
fix typos
2022-06-20 23:19:00 -04:00
ec46510d2e
add local extract_compute() tests
2022-06-20 23:07:01 -04:00
033af0c507
add unit test for extracting local vector and array via numpy
2022-06-20 18:48:50 -04:00
