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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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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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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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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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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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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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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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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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631f33feb5
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remove redundant calls
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2022-08-10 06:57:59 -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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ba7507c9e5
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small tweaks
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2022-08-09 14:47:58 -04:00 |
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247a2b12b3
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use utils::inumeric() instead of atoi() (not for parsing environment variables yet)
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2022-08-09 14:30:44 -04:00 |
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3178f05bbf
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Merge branch 'develop' into collected-small-changes
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2022-08-09 14:25:53 -04:00 |
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6873ebb17a
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LAMMPS code clinic 2022 project 2: Replacing find_compute with get_compute_by_id where possible.
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2022-08-09 14:01:49 -04:00 |
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d5170a1703
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one more env var for local rank
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2022-08-09 17:35:22 +00:00 |
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899fa8166a
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Initial modifications LAMMPS code clinic 2022
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2022-08-08 17:31:42 -04:00 |
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7e0cad7d9e
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import fix from upstream
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2022-08-08 15:40:19 -04:00 |
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f7b0cb3bd4
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AMOEBA induce bugfixes
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2022-08-08 15:31:45 -04:00 |
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92dc854ed4
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workaround for IBM's XLClang compiler
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2022-08-08 15:27:52 -04:00 |
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fb2dd26d45
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Merge pull request #3383 from hammondkd/doc-fixes
Documentation fixes
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2022-08-08 14:51:38 -04:00 |
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4ac74a4153
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add is_os() special function to the variable command
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2022-08-06 21:44:03 -04:00 |
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b465d3c86f
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silence compiler warnings about unused variables
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2022-08-06 19:59:37 -04:00 |
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322dc9a4de
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incorporate bugfixes and some suggestions from PR #3314
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2022-08-06 17:43:40 -04:00 |
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485b3e7885
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Resolve conflicts with devel branch
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2022-08-05 23:30:41 -05:00 |
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5734cce9d8
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Updates documentation files to make them more consistent and some typo fixes (round 1)
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2022-08-05 23:03:09 -05:00 |
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99582c0f28
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Merge pull request #3381 from akohlmey/update-fmtlib
Update embedded fmtlib code to version 9.0.0
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2022-08-05 19:51:51 -04:00 |
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b5c69e520d
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Merge pull request #3382 from akohlmey/coverity-fixes
Small updates and bugfixes from static code analysis
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2022-08-05 17:55:13 -04:00 |
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5b24e3aa3c
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Merge pull request #3379 from akohlmey/fix_store_global_peratom
Split internal fix STORE command into fix STORE/GLOBAL and fix STORE/PERATOM
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2022-08-05 17:22:48 -04:00 |
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1e099de59c
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fix initialization typo
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2022-08-05 16:38:35 -04:00 |
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