81e5560682
rename confusing "natoms" variable. align with pair style pace.
2022-07-09 02:01:09 -04:00
70d8146b69
use correct evflag versions
2022-07-09 02:00:39 -04:00
a5a2b4023e
simplify and apply clang-format
2022-07-08 22:17:19 -04:00
dcf9082591
Makefile.lammps: add empty line
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Install.py: remove older versions
2022-07-07 23:35:58 +02:00
d21c933ae0
- rename pair_style pace/al to pace/extrapolation
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- PairPACEExtrapolation do not instantiate special compute and dump pace/extrapolation classes. This is user responsibility now.
- add is_set_energies_forces option to control updating Pair::evdwl and Pair::f
- add dump_pace_extrapolation.h/cpp
- DumpPACEExtrapolation::write() dump only if
1) extrapolation grades were computed on current timestep AND
2) max extrapolation grade > gamma_lower_bound
- ComputePACEExtrapolation::invoke_compute_extrapolation_grades: does not update energies/forces/stresses, called when compute and pair_style pace/extrapolation not syncronize
2022-07-07 23:35:27 +02:00
3b41ec7d9b
uniformly rename pair_style, compute and dump to pace/extrapolation
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add doc
2022-07-07 23:28:12 +02:00
6a37a75bcf
add compute_pace_atom.rst
2022-06-29 15:18:39 +02:00
f8ddeb033c
change default is_dump_extrapolative_structures=false
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add pair_pace.rst
2022-06-29 14:38:37 +02:00
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
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
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
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
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
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
78129f9078
update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
2022-06-20 18:23:20 -04:00
ac615059a7
update some linewraps for 100 col limit
2022-06-20 18:15:02 -04:00
ffc5b12c5f
correct handling data of local computes which always needs to check rows and cols
2022-06-20 18:10:57 -04:00
3828c857f7
accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
2022-06-20 18:10:19 -04:00
063fc47f64
tweak to avoid test failure on FreeBSD
2022-06-19 06:38:14 -04:00
f831a776be
correct python example
2022-06-18 22:25:32 -04:00
b46773e398
add support for writing a dump file footer
2022-06-17 15:53:04 -04:00
fe1feb58d8
Merge pull request #3306 from akohlmey/makewheel-fix
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Fix issues with building a wheel file during 'make install-python'
2022-06-17 11:58:18 -04:00
deac9f05b1
move the created wheel to the build folder at the end
2022-06-17 08:05:28 -04:00
18f9e5836b
support installing the built wheel into virtual environment, if active
2022-06-17 06:52:25 -04:00
21b3020a97
make the "makewheel.py" script independent from the activate_this.py script
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The "activate_this.py" script only seems to be included in virtualenv,
but not venv. Now we implement its effect directly.
2022-06-17 00:10:06 -04:00
dd3aab0c66
Merge pull request #3300 from lammps/doc-package-update
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Update package affiliation for Zhen Li
2022-06-16 18:04:45 -04:00
58152cdc68
Merge pull request #3304 from lammps/dependabot/github_actions/actions/cache-3
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Bump actions/cache from 2 to 3
2022-06-16 17:48:30 -04:00
04bb611bf2
Merge pull request #3303 from lammps/dependabot/github_actions/actions/setup-python-4
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Bump actions/setup-python from 2 to 4
2022-06-16 17:21:53 -04:00
