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7562 Commits

Author SHA1 Message Date
Axel Kohlmeyer e85f945d8e
fix typos 2021-03-26 23:12:29 -04:00
Axel Kohlmeyer b7296b6d0b
consolidate documentation for dihedral styles table and table/cut into one file 2021-03-23 13:49:37 -04:00
Axel Kohlmeyer 58744f0a49
correct expression for K 2021-03-22 15:32:24 -04:00
Axel Kohlmeyer aabfe40ad3
add missing 1/n**2 term to pair style cosine/periodic energy function 2021-03-22 15:10:45 -04:00
Axel Kohlmeyer e8c8ceaf81
correct attribution of angle style cosine/squared with DREIDING 2021-03-22 11:28:22 -04:00
Axel Kohlmeyer b8f6063578
correct documentation of angle style cosine/periodic 2021-03-22 10:47:49 -04:00
Richard Berger 06ee5be2ce
Fix unhandled cases in docs LAMMPS syntax highlighting 2021-03-19 18:51:21 -04:00
Axel Kohlmeyer d1b4af60a3
disable GPU binning via CUDPP by default and describe why 2021-03-16 11:58:47 -04:00
Axel Kohlmeyer f2890e39ef
update to use new intel fortran compiler name 
Co-authored-by: Richard Berger <richard.berger@temple.edu>
 2021-03-15 20:53:49 -04:00
Axel Kohlmeyer 1b409fbae8
update docs for magic patterns 2021-03-14 06:39:59 -04:00
Axel Kohlmeyer 18be1a2ea3
fix typo in false positives 2021-03-14 05:45:25 -04:00
Axel Kohlmeyer 84b0da3054
add a "magic" file for use with the file(1) command to detect LAMMPS files 2021-03-14 05:44:28 -04:00
Axel Kohlmeyer ec2be3f8bc
add preset for Intel's new oneAPI LLVM based compiler 2021-03-13 13:07:25 -05:00
Axel Kohlmeyer 19c042c8d2
add false positives 2021-03-11 21:19:49 -05:00
Axel Kohlmeyer 56e3962d9c
Merge pull request #2648 from akohlmey/next_lammps_version 
Update version strings for the next patch release
 2021-03-10 18:05:55 -05:00
Axel Kohlmeyer c9ea640320
whitespace fixes (no tabs, no trailing whitespace) 2021-03-10 04:58:57 -05:00
Aidan Thompson 2162d2fb3f Clarified rules about SNAP elements and LAMMPS types 2021-03-09 19:19:36 -07:00
Axel Kohlmeyer 571a65a06d
step version strings for the next patch release 2021-03-09 07:26:59 -05:00
Axel Kohlmeyer 6b3f0ddd3b
Merge pull request #2647 from agiliopadua/fep 
Updated examples in USER-FEP
 2021-03-08 23:00:33 -05:00
Axel Kohlmeyer 7ae2da0ace
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
 2021-03-08 20:27:01 -05:00
Axel Kohlmeyer f17ac30875
Merge pull request #2590 from markc242/relres-update 
New pair style lj/relres
 2021-03-08 19:53:03 -05:00
Agilio Padua 83fddb1123 Merge branch 'master' into fep 2021-03-08 23:21:11 +01:00
Axel Kohlmeyer eee08204c3
Merge branch 'master' into mliap_nn 2021-03-05 22:14:57 -05:00
Axel Kohlmeyer ed5b573286
whitespace fixes 2021-03-05 22:14:46 -05:00
Mark Chaimovich 89174ddf91 final update with @sjplimp suggested change 2021-03-05 16:28:50 -05:00
Mark Chaimovich 45fabdd16e final update with @sjplimp suggested change 2021-03-05 16:23:05 -05:00
Axel Kohlmeyer 97d1964383
Merge branch 'master' into collected-small-changes 2021-03-03 21:49:48 -05:00
Axel Kohlmeyer 897c337e1c
apply suggested improvements and clarifications 2021-03-03 21:27:05 -05:00
Axel Kohlmeyer 26086e04a5
add option to set the runtime path on installation (vs. the default to remove it) 2021-03-03 17:59:05 -05:00
Aidan Thompson cf04303daf Final edits to doc page 2021-03-03 14:27:04 -07:00
Pedro Antonio Santos Flórez 38d076e22e Updating nn example and mliap .rst 2021-03-03 13:36:00 -03:00
Agilio Padua 390e6eb965 Merge branch 'master' into fep 2021-03-03 14:01:43 +01:00
Axel Kohlmeyer 404d46c5b6
add missing keyword to list 2021-03-03 05:37:41 -05:00
Mark Chaimovich d17daf150b Update to use cutoff term 2021-03-02 20:55:37 -05:00
Mark Chaimovich 3ab5b5f63a Documentation updated according to @sjplimp request 2021-03-02 18:57:23 -05:00
Axel Kohlmeyer e75f1f2f82
Merge branch 'master' into relres-update 2021-02-28 23:20:44 -05:00
Axel Kohlmeyer a7e5f1acf2
improve grammar and use terms consistent with the rest of LAMMPS 2021-02-28 23:20:02 -05:00
Axel Kohlmeyer cac03a85f3
add false positive 2021-02-28 23:19:45 -05:00
Mark Chaimovich 175e6c964a Documentation and examples updated according to @sjplimp request 2021-02-28 21:30:55 -05:00
Evangelos Voyiatzis 4e7df729ae
Update fix_adapt_fep.rst 2021-02-28 11:41:28 +01:00
Evangelos Voyiatzis 97718fa957
Update fix_adapt.rst 2021-02-28 11:40:43 +01:00
Evangelos Voyiatzis 39422dff94
Update compute_fep.rst 2021-02-28 11:39:02 +01:00
Axel Kohlmeyer 9efc83195a
Merge pull request #2624 from rbberger/collected_small_changes 
Collection of small changes
 2021-02-26 20:38:47 -05:00
Axel Kohlmeyer 2ab9c34e52
Merge pull request #2631 from rbberger/python_additions 
Add LAMMPS output readers to Python package
 2021-02-26 20:27:52 -05:00
Axel Kohlmeyer 099dcedb7f
correct docs 2021-02-26 15:54:20 -05:00
Axel Kohlmeyer dfae88cf13
address spelling issues 2021-02-25 23:11:41 -05:00
Axel Kohlmeyer 533b406d77
add docs for utils::strfind() 2021-02-25 23:11:25 -05:00
Richard Berger f92089298d
Fix bug in AvgChunkReader and add docs 2021-02-25 16:56:19 -05:00
Richard Berger 1fc284f3ed
Correct fix wall/gran docs 2021-02-25 09:09:00 -05:00
Axel Kohlmeyer 293ebad98f
Merge branch 'master' into kim_commands 2021-02-23 09:34:32 -05:00