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
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
...
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
ed7775f083
Added blessed log files
2020-12-04 14:48:02 -07:00
2654aca658
Added blessed examples
2020-12-04 14:04:35 -07:00
16f11f3421
Moved all mliappy files in to src/MLIAP and examples/mliap
2020-12-03 18:40:01 -07:00
664ed0f850
Merge remote-tracking branch 'origin/mliappy2' into mliappy3
2020-12-03 17:37:26 -07:00
973382295b
Clean up file
2020-12-03 16:47:27 -07:00
40dd4e57fb
Merge pull request #2467 from jrgissing/bond/react-delete_atoms_bugfix
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Bond/react: molecule keyword + bugfixes
2020-11-30 15:35:14 -05:00
7edc34f81c
Merge pull request #2495 from auroraustc/fix-fortran2-build
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add LAMMPS_LIB_MPI flag to COUPLE-fortran2
2020-11-29 21:25:33 -05:00
5fb90694eb
add LAMMPS_LIB_MPI flag to COUPLE-fortran2
2020-11-28 17:38:29 +08:00
35f2c9bdf2
Several improvements to capabilities and build.
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- cmake fixed, no longer needs numpy headers.
- models can be loaded from an external interepreter.
2020-11-26 12:40:28 -07:00
5e75b8d58c
Merge branch 'master' into jstewa-snl/master
2020-11-25 16:04:38 -05:00
9306f8a905
Merge pull request #111 from lammps/master
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rebase
2020-11-19 15:29:08 -05:00
5aff81946b
bond/react: update examples with new keyword
2020-11-19 13:48:11 -05:00
95c267c21b
update example with new syntax
2020-11-18 12:02:19 -05:00
9b7831dc4f
rename example folder
2020-11-18 11:59:13 -05:00
fb00fc6646
correct image flags in example data file
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bond/react, create_atoms
2020-11-12 12:21:05 -05:00
6740f8dbab
Fix the compatibility issue with latest LAMMPS. Add examples.
2020-11-12 18:12:23 +01:00
724a9978c8
Merge branch 'master' into exchange-biquadratic
2020-11-12 10:39:10 -05:00
c68829f17d
update granular pair style example to comply to tighter history fix requirements
2020-11-06 17:17:18 -05:00
