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000c63a7ce
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improved error messages for some more region commands
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2022-08-15 15:12:26 -04:00 |
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c1f81eb640
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improved error messages in a bunch of region commands
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2022-08-15 15:04:18 -04:00 |
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eb600c7b9d
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Merge branch 'lammps:develop' into modernize-legacy
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2022-08-15 10:55:59 -04:00 |
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58c3e1d80c
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added numerical integration in finf if psi1 or psi2 are out of interpolation range for splines
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2022-08-15 12:38:46 +02:00 |
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bf8ff3a8ca
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improved error messages for region cylinder
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2022-08-14 23:27:55 -04:00 |
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d047053473
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improved some error messages in compute_msd,fix_indent and fix_nh.cpp
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2022-08-15 10:51:29 +08:00 |
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3292ee8299
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Fixed the last change to modify_params function
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2022-08-14 10:21:49 +08:00 |
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7e8704ecaf
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Merge branch 'lammps:develop' into fortran-tinkering
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2022-08-13 19:08:04 -05:00 |
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a5afbefef2
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Found another missing comma (or missed fixing the old one?) in fix_nh_uef.cpp
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2022-08-13 18:37:38 -05:00 |
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35c7911808
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One minor typo in fix_gpu.cpp; still trying to figure out what's tripping the non-compile elsewhere
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2022-08-13 17:49:39 -05:00 |
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7e3a88806a
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For some reason INTERLAYER/pair_ilp_tmd.cpp got missed with the whitespace checker
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2022-08-13 17:39:35 -05:00 |
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a68a63bf77
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Fixed pair_edip_multi and whitespace
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2022-08-13 17:33:50 -05:00 |
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a9c68db3ac
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Found three remaining typos; I think we should be OK now
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2022-08-13 17:31:03 -05:00 |
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ac71c605e3
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Fixed two typos
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2022-08-13 16:51:44 -05:00 |
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f592e3184e
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simplify Molecule::check_attributes()
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2022-08-13 16:56:53 -04:00 |
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3c744772b8
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add new api to access molecules.
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2022-08-13 16:02:50 -04:00 |
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1d89c3f5d7
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Fixed remaining BibTeX entries, checked all entries in issue #2597
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2022-08-13 13:45:39 -05:00 |
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1473f760f8
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Fixed a few oversights and typos
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2022-08-13 13:07:31 -05:00 |
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d599a541b5
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improved some error messages in velocity.cpp and dump.cpp
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2022-08-13 19:10:57 +08:00 |
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29e1595fb4
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Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
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2022-08-13 04:51:54 -05:00 |
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c7dd679fcd
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Merge branch 'lammps:develop' into cite-reminders
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2022-08-13 01:35:34 -05:00 |
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e66a4b2423
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Changed a few; now pulling new ones from commit c2115c2 so I do not replicate
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2022-08-13 01:32:49 -05:00 |
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6973b80343
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regularize a couple more
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2022-08-13 02:17:04 -04:00 |
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c2115c27e8
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regularize a few citation reminders
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2022-08-13 02:10:28 -04:00 |
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a4faa3aced
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modernize using get_fix_by_id()
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2022-08-13 01:49:00 -04:00 |
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1fc9c31db5
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Merge branch 'lammps:develop' into improve-errors
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2022-08-13 09:36:27 +08:00 |
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98593b4ad5
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Improved from last revision of neighbor.cpp
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2022-08-13 08:35:20 +08:00 |
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894b053ef4
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silence compiler warnings
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2022-08-12 17:13:44 -04:00 |
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35e93e760a
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Merge branch 'develop' into refactor-find-xxx
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2022-08-12 17:08:25 -04:00 |
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16e4740362
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Merge branch 'lammps:develop' into mliappy_unified
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2022-08-12 13:25:04 -06:00 |
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0222da9f2b
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Merge pull request #3393 from akohlmey/test-amoeba
Add force style test for amoeba angle style and fix related bug
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2022-08-12 15:05:13 -04:00 |
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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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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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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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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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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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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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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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