69f5d840df
New pair style lj/relres
2021-02-09 07:29:38 -05:00
86b3e8ba2a
fix permisssions
2021-02-09 00:52:17 -05:00
1b48ac0eaf
Merge branch 'master' into collected-small-changes
2021-02-08 22:46:21 -05:00
82dc03ab3d
update examples and log files for cases affected by the fix_modify changes
2021-02-08 21:17:52 -05:00
d42a165ccf
Merge branch 'master' into collected-small-changes
2021-02-08 15:33:22 -05:00
ca1a5731e7
remove files left behind by accident
2021-02-08 12:32:27 -05:00
65a82bb585
Adding new example
2021-02-06 12:57:19 -07:00
c4ef85ba22
Updating to master
2021-02-05 17:01:32 -07:00
c94a740b4e
Updating examples
2021-02-05 16:43:52 -07:00
606b33ea03
Added fix_charge_regulation source code and documentation.
2021-02-05 16:05:37 -06:00
dde3a8cebb
update log files
2021-02-04 21:00:46 -05:00
9a0805529c
rename example files
2021-02-04 20:25:26 -05:00
bd1cc91bdd
update create atoms example
2021-02-04 20:20:18 -05:00
2bc2140ed9
Merge branch 'master' of https://github.com/lammps/lammps into lammps-master
2021-02-04 14:58:52 -05:00
852e4efc6f
Updating documentation/examples, patching comm_modify cutoff/multi command
2021-02-02 14:50:30 -07:00
0c35981e31
fep CH4hyd examples
2021-01-23 19:02:21 +01:00
804def066a
fep more doc
2021-01-22 22:21:56 +01:00
f37bfc3fdc
fep CH4hyd/fdti10
2021-01-22 22:01:26 +01:00
25420fc030
Start update of fep examples and doc
2021-01-22 21:39:09 +01:00
bcb5f00743
disable dump by default
2021-01-19 22:59:17 -05:00
d0ec325adb
re-add log files for AGNI examples
2021-01-19 22:49:41 -05:00
320b5e5c55
Rewrote file-reader to be backwards comaptible with old agni files, reverted Al_jpc.agni
2021-01-19 17:30:11 -08:00
9da847e4c0
Added Axel's suggestions for char* to string, updated potential files
2021-01-19 12:55:03 -08:00
84ca5b53e3
Moved hBN_shift example to ./examples/tersoff and removed ./examples/USER/misc/tersoff_shift
2021-01-13 19:28:13 -07:00
7bff94910f
Created new set of tests for Tersoff variants
2021-01-13 17:05:26 -07:00
b28f6cb8ca
Removed some tersoff variants from threebody test set
2021-01-13 16:49:36 -07:00
2c92737cd5
Resolve merge conflicts
2021-01-13 09:42:57 -07:00
a25c77e512
Misc comments, typos, and cleanups
2021-01-12 23:04:14 -07:00
c779b749b5
benchmark test for the optimized codes
2021-01-11 16:26:06 +02:00
86264c85a5
eliminating the discrepancies
2021-01-11 08:43:15 +02:00
d5f34f6296
Examples and documentation
2021-01-08 15:27:23 -07:00
45fab72fdc
benchmark test for shift=0
2021-01-05 17:45:34 +02:00
dfcfb4e206
benchmark test for shift=0
2021-01-05 17:45:01 +02:00
af993c9518
benchmark test on tersoff shift
2021-01-05 11:53:44 +02:00
47b4504917
Merge branch 'master' into tersoff-shift
2021-01-04 22:19:59 -05:00
068e26e0a0
Cleaned up the examples, added loop geom to velocity initializations
2020-12-31 21:22:24 -07:00
427d037747
Merge pull request #2508 from athomps/mliappy3
...
Add support for Python based models to the MLIAP package
2020-12-29 09:59:43 -05:00
2e623ff0a5
Rearranged force calc to move shift-dependence out of low-level code
2020-12-28 20:00:18 -07:00
7b4d4e41b8
merge tersoff/shift as an option of orginal Tersoff Potential
2020-12-24 16:26:36 +02:00
780c31c5f7
Updated PyTorch ReLU example to latest
2020-12-23 12:22:44 -07:00
9122b18c6f
Updated README files
2020-12-23 10:17:55 -07:00
e7fa0a6bac
Changes to MLIAP python
...
- update lammps python package to use setuptools
- refactor MLIAP classes into lammps python package
lammps.mliap package
- change TorchWrapper to use dtype and device as arguments
- turn activation of mliappy into functions (was a class)
- add a check to see if python interpreter is compatible
with python lib calls internal to lammps
mliap_model_python_couple.pyx:
- load models ending in '.pt' or '.pth' with pytorch rather than pickle
2020-12-21 11:51:10 -07:00
5a3cb38705
Made requested changes to fix propel/self. Last thing to change would be to re-introduce the types keyword into this fix if that was deemed to be best.
2020-12-21 10:58:27 +00:00
2e33887d0b
Merge branch 'master' into tgnh
2020-12-20 14:48:49 -05:00
129210c7a0
Updated examples and docs, and added basic brownian dynamics integrator (no rotational degrees of freedom).
2020-12-20 17:38:32 +00:00
05ecf86134
Made changes to propel/self. Kept all features of previous version (and tested they stayed the same), but additionally added dipole option for direction of self-propulsion. Also updated examples.
2020-12-20 16:39:04 +00:00
4c1f449350
Moved brownian dynamics files to be in USER-BROWNIAN package
2020-12-19 17:42:47 +00:00
4c7f71bef3
Merge branch 'master' into mliappy3
2020-12-18 09:16:44 -05:00
511a1a5395
Update comments mentioning lammps.py
2020-12-17 12:13:06 -05:00
a01b376391
Energy conservation for non-zero lambda3
2020-12-17 03:31:59 +02:00
