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dfe4f7a49d
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small tweaks and simplify
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2021-03-11 19:33:50 -05:00 |
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ffda7fcc04
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simpler interfaces
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2021-03-11 14:02:21 -05:00 |
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8e1ccb6123
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next iteration: rename functions/files, split header, store dso handle
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2021-03-11 07:26:57 -05:00 |
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f68a7094ad
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include /omp variant into plugin example
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2021-03-09 18:44:51 -05:00 |
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f0381b48ca
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add example for loading a pair style
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2021-03-09 15:50:27 -05:00 |
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6b3f0ddd3b
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Merge pull request #2647 from agiliopadua/fep
Updated examples in USER-FEP
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2021-03-08 23:00:33 -05:00 |
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7ae2da0ace
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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
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2021-03-08 20:27:01 -05:00 |
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f17ac30875
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Merge pull request #2590 from markc242/relres-update
New pair style lj/relres
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2021-03-08 19:53:03 -05:00 |
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83fddb1123
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Merge branch 'master' into fep
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2021-03-08 23:21:11 +01:00 |
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ee07c88184
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Update fep examples
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2021-03-08 23:19:51 +01:00 |
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e26c9387ae
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Update fep examples CHhyd CH4-CF4
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2021-03-08 15:58:18 +01:00 |
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ce4d622b15
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Improved CH4hyd examples
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2021-03-08 00:05:48 +01:00 |
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eee08204c3
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Merge branch 'master' into mliap_nn
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2021-03-05 22:14:57 -05:00 |
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502d05c88a
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update reference log files for lj/relres
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2021-03-05 17:54:00 -05:00 |
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38586669f8
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Removed compute*.dat and *v2 files
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2021-03-04 19:03:11 -03:00 |
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862a5ad2b6
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Cleaned up names of PyTorch files
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2021-03-03 12:07:45 -07:00 |
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aa5da53b8a
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more rearranging, tried to elimiante unnecessary name elements
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2021-03-03 11:55:26 -07:00 |
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abfc4465b0
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Rearranged nn file locations and names
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2021-03-03 11:38:05 -07:00 |
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6c0c6ce3b0
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example Ta06A using nn
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2021-03-03 14:53:56 -03:00 |
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b7367e713a
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Update in.mliap.snap.nn.Cu
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2021-03-03 14:09:03 -03:00 |
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8f9520b4bb
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Create log.Cu_nn
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2021-03-03 13:39:26 -03:00 |
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38d076e22e
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Updating nn example and mliap .rst
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2021-03-03 13:36:00 -03:00 |
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390e6eb965
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Merge branch 'master' into fep
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2021-03-03 14:01:43 +01:00 |
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21dd629acf
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correct C7 in Ethanol example for USER-FEP. update logs
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2021-03-03 05:36:42 -05:00 |
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e75f1f2f82
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Merge branch 'master' into relres-update
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2021-02-28 23:20:44 -05:00 |
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175e6c964a
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Documentation and examples updated according to @sjplimp request
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2021-02-28 21:30:55 -05:00 |
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1521c7a370
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Merge pull request #2625 from yafshar/kim_citation
Updating the kim citation report to lammps conventions
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2021-02-26 20:38:28 -05:00 |
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335a6308d0
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update kim query example log file
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2021-02-26 13:04:29 -06:00 |
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3d96d0a674
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Fix wrong group name output in fix ave/chunk
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2021-02-25 15:34:29 -05:00 |
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c16064d493
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update kim examples log files
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2021-02-25 08:23:26 -06:00 |
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992d0e13aa
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Merge branch 'master' of github.com:lammps/lammps into pair-style-nnp
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2021-02-24 23:37:21 +01:00 |
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293ebad98f
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Merge branch 'master' into kim_commands
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2021-02-23 09:34:32 -05:00 |
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ab05e9f5c1
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update the log files for the kim command examples
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2021-02-23 06:11:54 -06:00 |
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d9941b1648
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Update in.tiny_nylon.stabilized_variable_probability
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2021-02-20 20:29:39 -05:00 |
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4442f38bed
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Inclusion of n2p2 interface files
- github.com/CompPhysVienna/n2p2 commit 2f05836
- example modified (less atoms)
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2021-02-20 23:04:13 +01:00 |
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039ed4c750
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Fixing example input scripts with mode multi
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2021-02-16 10:24:15 -07:00 |
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6571f238f6
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Merge branch 'master' into fep
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2021-02-15 14:03:10 +01:00 |
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7584fbb28f
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Updating fep examples
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2021-02-15 13:34:22 +01:00 |
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389f8b040d
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Testing examples
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2021-02-12 20:09:28 -03:00 |
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8f55701da8
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adding 'kim query' command examples
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2021-02-12 08:03:32 -06:00 |
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12a9b6165a
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remove old log files
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2021-02-12 08:03:32 -06:00 |
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10a48f18d0
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update kim command examples
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2021-02-12 08:03:21 -06:00 |
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7f8e8c635c
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create new reference log files
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2021-02-11 08:01:43 -05:00 |
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c583ad6dc4
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Merge branch 'master' into charge_regulation2
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2021-02-11 07:53:29 -05:00 |
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6c2abf4739
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update fix charge/regulation input example to follow LAMMPS conventions closer
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2021-02-11 07:53:19 -05:00 |
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60113a6ddf
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Applied edits/optimizations suggested by Axel. Further simplifified/fixed MC acceptance equations, few clarifications to documentation.
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2021-02-10 13:24:30 -06:00 |
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5646714470
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update example inputs and logfile for fix_modify energy yes/no changes, where needed
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2021-02-09 11:01:34 -05:00 |
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1e3b63c335
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add demonstration of using r-RESPA with a FG/CG sites split
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2021-02-09 10:15:42 -05:00 |
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1cbb37b92c
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clean up input and replace log with logs following LAMMPS conventions
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2021-02-09 08:42:31 -05:00 |
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9e25dff8b8
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do not include generated files in git repo
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2021-02-09 08:42:03 -05:00 |
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