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dd110176d1
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Merge pull request #3395 from akohlmey/fix-reaxff-species-update
Fix reaxff/species update for dynamic groups and empty groups
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2022-08-12 14:49:26 -04:00 |
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73bee3c53c
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add discussion of neighbor list settings during minimizations. minor tweaks
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2022-08-12 14:47:08 -04:00 |
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4c975c34c1
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Deleted the parenthesis instead of the space...
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2022-08-12 11:55:30 -05:00 |
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d1429d1b11
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-12 11:47:27 -05:00 |
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257b551c92
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Missed lammps_version implicit none
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2022-08-12 11:44:55 -05:00 |
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c6972d483f
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Made spacing consistent; added IMPLICIT NONE where it was not implied already and removed it where it was redundant
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2022-08-12 11:43:21 -05:00 |
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c2ded124a5
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fixed spacing
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2022-08-12 11:34:29 -05:00 |
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05be7fe8ca
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Possibly-read-for-inclusion version of extract_global and associated documentation
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2022-08-12 11:33:28 -05:00 |
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3588c0a7cc
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switched fsemi to gauss-legendre quadrature, 10 quadrature points seem fully converged (vs 100 trapezoid points)
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2022-08-12 16:53:52 +02:00 |
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09b3cbafdc
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correctly handle the case where there are no atoms in the fix group
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2022-08-12 10:46:07 -04:00 |
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12c28c393d
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support dynamic groups, but only if nrepeat == 1
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2022-08-12 10:45:35 -04:00 |
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9d89bc8f82
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Typo fixes/etc. in documentation
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2022-08-12 09:40:29 -05:00 |
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cc5edbac47
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removed naive bisection and reduced quadrature points
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2022-08-12 16:17:10 +02:00 |
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e160fc841c
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added gauss-legendre quadrature framework
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2022-08-12 16:08:19 +02:00 |
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9b0c2d82c3
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Missing comma
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2022-08-12 08:23:20 -05:00 |
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88a3a38640
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I think I finally fixed extract_global; we'll check it in the morning
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2022-08-12 00:04:25 -05:00 |
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923976f154
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Merge remote-tracking branch 'refs/remotes/origin/improve-errors' into improve-errors
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2022-08-12 12:18:02 +08:00 |
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6d624b782d
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made some changes on neighbor.cpp
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2022-08-12 12:12:22 +08:00 |
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c869a7aac2
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update OpenMP suppressions for gcc-12
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2022-08-11 23:36:25 -04:00 |
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1c63159a80
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add test input for amoeba angle style
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2022-08-11 22:54:42 -04:00 |
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e5219e6a10
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fix bug in energy tally for 4-atom angle term
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2022-08-11 22:50:57 -04:00 |
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4151a1af02
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Lots of tinkering with extract_global; back to square 1
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2022-08-11 17:46:21 -05:00 |
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7f9e6ce16a
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Merge branch 'develop' into shake-with-minimize
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2022-08-11 13:21:08 -04:00 |
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0e2b51010c
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simplify
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2022-08-11 09:51:37 -04:00 |
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0b38cbea2d
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add get_dump_by_index() function
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2022-08-11 09:46:22 -04:00 |
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871a6d5cf7
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more consistent output format
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2022-08-11 07:54:47 -04:00 |
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0c9964dd0e
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accept 'neigh_modify every 1 delay 0' regardless of "check" setting
downgrade the "WARNING" message to a regular output
(and thus be less confusing to new LAMMPS users).
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2022-08-11 07:54:36 -04:00 |
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6e8c24372e
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Merge branch 'lammps:develop' into improve-errors
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2022-08-11 19:19:13 +08:00 |
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af1c772157
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made some changes on minimize.cpp
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2022-08-11 19:08:11 +08:00 |
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d41d5960e4
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simplify and modernize
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2022-08-11 04:07:49 -04:00 |
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f9352e6ad7
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update unit test for groups
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2022-08-11 03:56:29 -04:00 |
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2eb6ff1111
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allow const char * argument
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2022-08-11 03:45:56 -04:00 |
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91b98484ad
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modernize and simplify
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2022-08-11 03:45:36 -04:00 |
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aab62d5ed9
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add get_dump_list() function
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2022-08-11 03:14:59 -04:00 |
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c574ed51b5
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modernize and simplify
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2022-08-11 03:04:58 -04:00 |
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9bd45e70da
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simplify and modernize
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2022-08-11 03:00:37 -04:00 |
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2b16a8d1c6
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document how to update code that uses Output::find_dump()
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2022-08-11 02:19:18 -04:00 |
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e8e6beed50
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find dump is no longer used
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2022-08-11 01:52:42 -04:00 |
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76123d3347
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change hyper command to use get_dump_by_id() instead of find_dump()
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2022-08-11 01:52:27 -04:00 |
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af5eacfe8c
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-10 21:58:37 -06:00 |
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208caacb89
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Merge pull request #3390 from hammondkd/fortran2_updates
Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to …
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2022-08-10 20:49:17 -04:00 |
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b565d10a3d
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Merge pull request #3388 from chemshift/mliap-bug-3204
Mliap bug 3204
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2022-08-10 19:33:59 -04:00 |
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b191e29561
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Work in progress for extract_global; committing but will probably undo later
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2022-08-10 17:56:28 -05:00 |
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c9c3f68bdf
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Merge pull request #3387 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2022-08-10 18:34:52 -04:00 |
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9fdc96e0dd
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add QE dir
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2022-08-10 15:48:53 -06:00 |
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f1cca7d37d
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Update __init__.py
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2022-08-10 12:22:29 -06:00 |
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d178a00ff6
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Merge branch 'fortran-tinkering' of github.com:hammondkd/lammps into fortran-tinkering
Finishing the edits
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2022-08-10 11:39:31 -05:00 |
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756074c073
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Merge edits from two computers
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2022-08-10 11:39:23 -05:00 |
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36167ab81e
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Merge branch 'fortran-tinkering' of github.com:hammondkd/lammps into fortran-tinkering
made edits on two computers / fixing
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2022-08-10 11:37:37 -05:00 |
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89b9967f2c
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Added part of lmp_extract_global
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2022-08-10 11:37:15 -05:00 |
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