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
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
3dea3188aa
Added a simple neural network potential
2020-12-15 12:14:03 -07:00
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
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
7c1634e57f
Squashed commit for MLIAPPY package
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Includes CMAKE install, doc updates, example files.
2020-11-06 13:12:59 -07:00
4f3e693b4a
Delete README
2020-11-05 12:50:41 -07:00
a04faff152
Merge branch 'master' of github.com:lammps/lammps
2020-11-05 10:03:06 -07:00
bfb8f0f4c0
Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
2020-10-27 09:41:19 -06:00
8976cf0230
Update data.spce
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The masses were assigned wrongly in the data file (although they eventually get overwritten in the in.gcmc.h2o script)
2020-10-27 00:35:51 -04:00
a3c887accb
update examples and include restart example, too.
2020-10-27 00:31:25 -04:00
d64bbb99bf
add examples for demonstrating the use of atom style template
2020-10-26 23:10:45 -04:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
2ed11f55d6
fix URLs to documentation files
2020-10-21 11:12:13 -04:00
0a30398d1f
get rid of obsolete README note. We have long ago fixed the aliasing issue in Coulomb tabulation
2020-10-21 11:10:26 -04:00
5ac910a748
remove redundant file
2020-10-19 15:46:49 -04:00
2c54b7e505
update USER-SMD examples: rename files, shorten runs and add logfiles
2020-10-19 15:45:26 -04:00
f67d9bb523
Correct USER smd examples and remove tabs
2020-10-19 14:56:40 +02:00
dc8e6bc5ab
mention example using the new Fortran module in examples/COUPLE/simple
2020-10-14 23:29:03 -04:00
07387d5e6c
remove outdated "examples/accelerate" folder
2020-10-14 07:56:58 -04:00
7fdf70c960
Merge branch 'master' of github.com:lammps/lammps
2020-10-13 19:10:32 -06:00
414cf024cd
Merge branch 'clean-master2' of github.com:julient31/lammps into exchange-biquadratic
2020-10-12 11:45:57 -06:00
73b2ad0acc
- slight modifs of the damped exchange example
2020-10-12 11:38:52 -06:00
84c9fcf6e9
add legacy warning to F77 style Fortran wrapper
2020-10-09 11:15:15 -04:00
5457accb3d
make the legacy fortran wrapper work (again)
2020-10-09 07:52:36 -04:00
ca3d10fa39
need to define LAMMPS_LIB_MPI
2020-10-09 07:37:25 -04:00
a581b4b85e
Merge pull request #2412 from lammps/progguide-updates
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Updates to the Programmer Guide part of the Manual
2020-10-08 21:50:37 -04:00
4995ab3264
Merge pull request #2403 from akohlmey/fortran2-updates
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Update of fortran2 interface for recent changes in the C-library interface
2020-10-08 20:23:44 -04:00
4baf60ffd1
adding examples of the biquadratic pair_style and offset option
2020-10-05 20:47:07 -06:00
2d7494186c
rerun all validations tests (modifed one)
2020-10-05 19:37:24 -06:00
