21dd629acf
correct C7 in Ethanol example for USER-FEP. update logs
2021-03-03 05:36:42 -05:00
1521c7a370
Merge pull request #2625 from yafshar/kim_citation
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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
3d96d0a674
Fix wrong group name output in fix ave/chunk
2021-02-25 15:34:29 -05:00
c16064d493
update kim examples log files
2021-02-25 08:23:26 -06:00
293ebad98f
Merge branch 'master' into kim_commands
2021-02-23 09:34:32 -05:00
ab05e9f5c1
update the log files for the kim command examples
2021-02-23 06:11:54 -06:00
d9941b1648
Update in.tiny_nylon.stabilized_variable_probability
2021-02-20 20:29:39 -05:00
8f55701da8
adding 'kim query' command examples
2021-02-12 08:03:32 -06:00
12a9b6165a
remove old log files
2021-02-12 08:03:32 -06:00
10a48f18d0
update kim command examples
2021-02-12 08:03:21 -06:00
5646714470
update example inputs and logfile for fix_modify energy yes/no changes, where needed
2021-02-09 11:01:34 -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
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
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
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
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
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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
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- 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
2e33887d0b
Merge branch 'master' into tgnh
2020-12-20 14:48:49 -05:00
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
f434797a3e
Modify Tersoff/shift as a derived class
2020-12-16 16:30:16 +02:00
3dea3188aa
Added a simple neural network potential
2020-12-15 12:14:03 -07:00
6078d22405
Shifted Tersoff Potential
2020-12-10 14:02:31 +02:00
56feb03b38
Edits to README
2020-12-09 16:51:36 -07:00
f7e0fbf064
update MLIAP readme files
2020-12-09 10:28:40 -05:00
