|
|
1fe284dbba
|
add examples for using fix rigid/nv?/small with fix deposit
|
2021-04-06 07:55:43 -04:00 |
|
|
|
c62b1b1050
|
Merge remote-tracking branch 'github/master' into collected-small-changes
|
2021-04-02 16:08:51 -04:00 |
|
|
|
4975295e0f
|
- adding a force/clear equivalent for spins in verlet/kk
- setting all validation problems for spin/kk
|
2021-04-01 11:45:16 -06:00 |
|
|
|
f48af95d49
|
update gcmc example to use fix rigid/small
|
2021-04-01 08:23:10 -04:00 |
|
|
|
7b9dfb296d
|
Renamed pair style, user package: nnp => hdnnp
|
2021-04-01 00:35:17 +02:00 |
|
|
|
6dfd475175
|
Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
|
2021-03-31 23:24:11 +02:00 |
|
|
|
2d0aad1904
|
Merge branch 'spin-kokkos' of github.com:julient31/lammps into spin-kokkos
|
2021-03-30 10:39:27 -06:00 |
|
|
|
39dc3e69ba
|
Commit before pull
|
2021-03-30 10:35:25 -06:00 |
|
|
|
71dbf43e09
|
error our when Fix:set_molecule() is called with unsupported fixes
also add example input for using fix rigid/small with fix deposit
|
2021-03-30 11:10:59 -04:00 |
|
|
|
4ea9a9bf04
|
Removed screening symmetry and added rann example
|
2021-03-29 15:23:22 -05:00 |
|
|
|
9b29b1594b
|
add support for bond/angle/dihedral/improper plugins
|
2021-03-18 14:40:41 -04:00 |
|
|
|
31009b0517
|
Merge branch 'master' into plugin-loader
|
2021-03-16 19:46:21 -04:00 |
|
|
|
f72013c5db
|
Update displace.mod
The pressure tensor was not computed as time-averaged quantity but as instantaneous value
|
2021-03-14 12:36:46 +01:00 |
|
|
|
e3d9c3126b
|
revert back to not supporting loading plugins on windows
|
2021-03-13 10:25:44 -05:00 |
|
|
|
d05137455c
|
ignore build folders
|
2021-03-12 22:21:24 -05:00 |
|
|
|
3e90b1971a
|
add preliminary support for compiling/loading plugins on windows
|
2021-03-12 22:21:11 -05:00 |
|
|
|
7b4e143176
|
support building plugins on MacOS (tested on version 11.0 aka Big Sur)
|
2021-03-12 14:29:40 -05:00 |
|
|
|
c3f6fb914f
|
add CMake build environment demo for plugins
|
2021-03-12 11:43:37 -05:00 |
|
|
|
d95d5f1954
|
store different factory variants in a union
|
2021-03-11 23:52:35 -05:00 |
|
|
|
83583c465e
|
add support for command plugins with example
|
2021-03-11 23:09:37 -05:00 |
|
|
|
9209cbba92
|
add support for loading plugins for fixes
|
2021-03-11 21:19:04 -05:00 |
|
|
|
f982d98574
|
small tweaks
|
2021-03-11 19:34:28 -05:00 |
|
|
|
dfe4f7a49d
|
small tweaks and simplify
|
2021-03-11 19:33:50 -05:00 |
|
|
|
ffda7fcc04
|
simpler interfaces
|
2021-03-11 14:02:21 -05:00 |
|
|
|
8e1ccb6123
|
next iteration: rename functions/files, split header, store dso handle
|
2021-03-11 07:26:57 -05:00 |
|
|
|
f68a7094ad
|
include /omp variant into plugin example
|
2021-03-09 18:44:51 -05:00 |
|
|
|
f0381b48ca
|
add example for loading a pair style
|
2021-03-09 15:50:27 -05:00 |
|
|
|
6b3f0ddd3b
|
Merge pull request #2647 from agiliopadua/fep
Updated examples in USER-FEP
|
2021-03-08 23:00:33 -05:00 |
|
|
|
7ae2da0ace
|
Merge pull request #2641 from pedroantoniosantosf/mliap_nn
Add support for neural network (nn) models to MLIAP package to compute energies and forces without going through Python
|
2021-03-08 20:27:01 -05:00 |
|
|
|
f17ac30875
|
Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
|
2021-03-08 19:53:03 -05:00 |
|
|
|
83fddb1123
|
Merge branch 'master' into fep
|
2021-03-08 23:21:11 +01:00 |
|
|
|
ee07c88184
|
Update fep examples
|
2021-03-08 23:19:51 +01:00 |
|
|
|
e26c9387ae
|
Update fep examples CHhyd CH4-CF4
|
2021-03-08 15:58:18 +01:00 |
|
|
|
ce4d622b15
|
Improved CH4hyd examples
|
2021-03-08 00:05:48 +01:00 |
|
|
|
eee08204c3
|
Merge branch 'master' into mliap_nn
|
2021-03-05 22:14:57 -05:00 |
|
|
|
502d05c88a
|
update reference log files for lj/relres
|
2021-03-05 17:54:00 -05:00 |
|
|
|
38586669f8
|
Removed compute*.dat and *v2 files
|
2021-03-04 19:03:11 -03:00 |
|
|
|
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 |
|
|
|
6c0c6ce3b0
|
example Ta06A using nn
|
2021-03-03 14:53:56 -03:00 |
|
|
|
b7367e713a
|
Update in.mliap.snap.nn.Cu
|
2021-03-03 14:09:03 -03:00 |
|
|
|
8f9520b4bb
|
Create log.Cu_nn
|
2021-03-03 13:39:26 -03:00 |
|
|
|
38d076e22e
|
Updating nn example and mliap .rst
|
2021-03-03 13:36:00 -03:00 |
|
|
|
390e6eb965
|
Merge branch 'master' into fep
|
2021-03-03 14:01:43 +01:00 |
|
|
|
21dd629acf
|
correct C7 in Ethanol example for USER-FEP. update logs
|
2021-03-03 05:36:42 -05:00 |
|
|
|
e75f1f2f82
|
Merge branch 'master' into relres-update
|
2021-02-28 23:20:44 -05:00 |
|
|
|
175e6c964a
|
Documentation and examples updated according to @sjplimp request
|
2021-02-28 21:30:55 -05:00 |
|
|
|
1521c7a370
|
Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
|
2021-02-26 20:38:28 -05:00 |
|
|
|
335a6308d0
|
update kim query example log file
|
2021-02-26 13:04:29 -06:00 |
|
