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ca4f7b6579
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Merge pull request #3399 from akohlmey/lookup-molecules
Refactor access to molecule templates
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2022-08-17 15:29:11 -04:00 |
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6e8db537c9
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Merge pull request #3400 from vpalkar/unit-tests
Adding unit tests and improving errors in region commands
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2022-08-17 13:19:27 -04:00 |
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9c211d836c
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Merge pull request #3403 from crackboy88/improve-errors
improve error messages
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2022-08-17 12:21:40 -04:00 |
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180e0125ce
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Improved fix wall/reflect changes
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2022-08-17 08:38:43 +08:00 |
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d8706ab0cb
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Merge branch 'unit-tests' of github.com:vpalkar/lammps into unit-tests
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2022-08-16 17:03:11 -04:00 |
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5cdc09d9c7
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updated region_intersect and region_union to use utils missing cmd args
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2022-08-16 16:59:12 -04:00 |
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559ced9869
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updated error messages and test for region.cpp
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2022-08-16 16:52:19 -04:00 |
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0b047ba22b
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improved error messages in fix_addforce,fix_indent,fix_setforce,fix_temp_rescale,fix_wall_reflect and thermo.cpp
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2022-08-16 20:33:22 +08:00 |
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3f9daa8608
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whitespace fixes
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2022-08-15 21:48:01 -04:00 |
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bec86f3f04
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added some death tests and more readable code for some error messages
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2022-08-15 16:16:48 -04:00 |
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43726c020a
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Merge pull request #3394 from crackboy88/improve-errors
Improve errors
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2022-08-15 15:47:47 -04:00 |
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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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8c83e1f047
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Merge pull request #3401 from efposadac/modernize-legacy
Modernize legacy API calls
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2022-08-15 14:56:57 -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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d9320c61bb
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adding test for fix wall/region
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2022-08-15 02:13:05 -04:00 |
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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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29998775f0
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Added a test for region clyinder with an open face
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2022-08-14 22:48:42 -04:00 |
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89f32e43dc
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update unit test for changed error message
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2022-08-13 23:02:04 -04:00 |
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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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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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1de66a82de
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add tests for new API
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2022-08-13 16:02:58 -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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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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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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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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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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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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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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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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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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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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f1cca7d37d
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Update __init__.py
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2022-08-10 12:22:29 -06:00 |
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15261aaa71
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Fixed a bug (xz and yz reversed) in LAMMPS.F90 and changed mpif90 to mpifort in README for files in examples/COUPLE/fortran2
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2022-08-10 11:11:27 -05:00 |
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e592f0f139
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clarify the function of -nonbuf a bit more
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2022-08-10 07:03:57 -04:00 |
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631f33feb5
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remove redundant calls
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2022-08-10 06:57:59 -04:00 |
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3a4a0078cd
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whitespace
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2022-08-09 16:51:48 -04:00 |
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6eb51a68d9
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move dump command after reset_timestep to avoid crash
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2022-08-09 16:51:48 -04:00 |
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c8b6b052fc
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port sorting by time to python 3 while retaining compatibility with 2.7
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2022-08-09 16:51:48 -04:00 |
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111caac960
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remove references to Numeric module. we only support numpy.
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2022-08-09 16:11:09 -04:00 |
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5c589dbe20
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add -nonbuf / -nb command line flag to disable buffering for screen and logfile
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2022-08-09 15:52:47 -04:00 |
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