d88a4a768d
Style changes
2023-01-25 14:52:02 -07:00
56cb967991
enforce consisten eigenvector signs for ML-POD parameter coefficients
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This also updates the bundled coeffs file and reference outputs.
2023-01-05 22:43:53 -05:00
91325d49c5
update examples and log files for pair style meam/spline
2022-12-18 11:32:37 -05:00
1cd7011b66
fix incorrect floating point number (missing "e") in meam/sw/spline potential
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this also requires updating the unit test
2022-12-17 23:02:07 -05:00
7ec27b4c09
update logs and unit test
2022-12-01 23:18:41 -05:00
e79ae87957
Stabilize the linear solve and update Ta examples
2022-12-01 22:38:09 -05:00
82375f75e4
Update reference log files
2022-12-01 15:53:26 -05:00
2738f18889
Add optional precision to round the coefficients to ensure consistency across platforms
2022-12-01 13:53:42 -05:00
a346d7c6ca
truncate coefficient output to 8 digits precision that are reproducible
2022-12-01 01:12:26 -05:00
bf07ccba77
Update documentation
2022-12-01 00:11:21 -05:00
3333bdd5b9
update data without excess precision
2022-11-30 21:22:08 -05:00
a52769f783
update README for potentials
2022-11-30 19:35:01 -05:00
26ecd2a9b0
update ML-POD example and include log files
2022-11-30 19:26:31 -05:00
6966a0726b
remove redundant files and recreate logs
2022-11-30 19:17:40 -05:00
38f659f80e
add metadata tags to potential file for mlpod
2022-11-28 15:05:20 -05:00
b2cbfee47e
add unit test for ML-POD package pair style mlpod
2022-11-28 01:10:46 -05:00
ade6d84bdd
Revert snap examples
2022-09-16 17:20:24 -06:00
ec5f5ff057
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-09-16 14:26:27 -04:00
750b6f5193
update pod
2022-09-16 10:51:08 -04:00
9e0e0ce310
add support for Bi to MEAM and sc lattices. taken from unfinished PR #3261
2022-08-18 22:50:03 -04:00
9d500280c9
more tweaks for extep potential file
2022-03-22 22:21:23 -04:00
8ef9eae60a
update potential file parser in pair style extep
2022-03-22 21:43:26 -04:00
014345a512
Updated a citation
2022-03-11 20:55:59 -07:00
922b240678
Interlayer Potential for TMDs and Metal Surfaces
2022-02-12 06:05:11 +02:00
ecd51ba4fe
remove obsolete/redundant files
2021-12-02 12:20:10 -05:00
8556b71949
derived class of sw
2021-11-30 10:14:20 +02:00
597054edf3
A modification to SW potential
2021-11-29 16:08:32 +02:00
2cd862e4a2
Update lebedeva potential file and docs based on email on mailing list
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https://matsci.org/t/lammps-users-webpage-and-parameter-file-for-the-lebedeva-potential/39059
2021-11-04 15:24:41 -04:00
9063466c03
move ACKS2 force field file to potentials folder and add LAMMPS-style metadata
2021-09-21 14:37:37 -04:00
bb3c4797b3
update some more interlayer potential files
2021-08-17 21:55:12 -04:00
0906e94207
small fixes
2021-08-17 16:13:01 -04:00
4f9941e18d
support metal2real unit conversion in pair style drip
2021-08-17 15:05:23 -04:00
95a2041df3
reformat potential file headers to comply with LAMMPS' conventions
2021-08-17 10:48:51 -04:00
03f6244fef
add quip SW potential file and corresponding unit test
2021-07-20 19:34:06 -04:00
e482502691
rename SNAP package to ML-SNAP and fix up some remaining MLIAP to ML-IAP issues
2021-06-29 11:06:59 -04:00
eda2cd965e
rename MLIAP package to ML-IAP
2021-06-29 10:44:32 -04:00
8f60a54656
update USER-RANN example to run faster and provide reference logs
2021-06-22 12:27:05 -04:00
72ae091aa6
Merge remote-tracking branch 'upstream/master' into mliap_so3_ver2
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To have a fetch
2021-06-09 20:31:46 -07:00
75fd4e9eec
update
2021-06-09 16:59:59 -07:00
61b1126c3d
Merge branch 'master' into pair_rann
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# Conflicts:
# cmake/CMakeLists.txt
# src/Makefile
2021-05-24 12:21:04 -04:00
ce9ead95e7
updated BOP potential files from Xiaowang Zhou
2021-04-30 20:11:25 -04:00
b2bfb26161
Merge https://github.com/lammps/lammps into pair_rann
2021-04-23 10:35:35 -05:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
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update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
0d1ccbe1b5
Move A.Thomson's modifications on doc and examples in:
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- doc/src/.rst
- examples/USER/pace
- potentials
2021-04-07 12:43:28 +02:00
4d96a50edb
Merge branch 'master' of https://github.com/kipbarrett/lammps into pair_rann
2021-03-29 10:55:47 -05:00
862a5ad2b6
Cleaned up names of PyTorch files
2021-03-03 12:07:45 -07:00
aa5da53b8a
more rearranging, tried to elimiante unnecessary name elements
2021-03-03 11:55:26 -07:00
abfc4465b0
Rearranged nn file locations and names
2021-03-03 11:38:05 -07:00
908562588e
maybe the last one
2021-01-29 17:17:51 -06:00
ec82a4602d
should be all ready
2021-01-29 17:08:24 -06:00
