71f086e159
implemented scatter, gather, and friends; wrote and updated documentation
2022-12-02 17:19:42 -06:00
4c9ca8761c
Merge branch 'lammps:develop' into fortran-fix-external
2022-12-01 23:50:26 -06:00
713c7d3508
Cleaned up documentation
2022-12-01 16:49:18 -06:00
a87aff7b87
Fixed bug and wrote unit tests for fix_external_array functions
2022-11-30 22:48:29 -06:00
72140e2608
Merge branch 'develop' into collected-small-changes
2022-11-30 08:52:13 -05:00
8579b117af
Implemented remaining fix_external functions and documentation
2022-11-29 23:23:14 -06:00
c674f0864d
Added lammps_fix_external_get_force to C library utility doc page
2022-11-29 15:56:26 -06:00
df5b97d6fe
Merge branch 'lammps:develop' into fortran-fix-external
2022-11-29 15:43:40 -06:00
5f9956405a
Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos
2022-11-29 15:37:15 -06:00
748ba7f6f5
fix broken link and clarify
2022-11-28 15:53:31 -05:00
e84a80e58c
Update Developer_code_design.rst
2022-11-28 13:42:11 -07:00
d5da179afc
correct docs for compute pair/local dx/dy/dz to reflect the code behavior
2022-11-28 14:12:30 -05:00
9b00d455b3
whitespace
2022-11-28 14:05:03 -05:00
9ba759bdd7
fix sphinx formatting issue
2022-11-28 14:00:26 -05:00
e2fa4a978b
reformat changes
2022-11-28 10:44:19 -07:00
cf0ff1614e
merged 3 doc pages for reset_atoms command
2022-11-28 10:32:53 -07:00
45c2d1f45d
fix typo and improve wording
2022-11-27 23:41:10 -05:00
878b8a8a13
better argument checking with threebody off, disallow invalid uses
...
this now reads the potential file only on the first pair_coeff command
and also creates the element to atom type map then. all following
pair_coeff commands must be consistent. LAMMPS will stop if not.
we also need to explicity assign setflag and must not have it reset
when creating the mappings.
2022-11-25 15:37:06 -05:00
170c312a0c
Fixed oversight in set_fix_external_callback and wrote its documentation
2022-11-24 21:07:46 -06:00
e36a360891
error out when reduced units are used with fix ipi or fix pimd
2022-11-24 13:17:11 -05:00
4ba604fd37
Merge branch 'collected-small-changes' into reset-command
2022-11-23 13:38:40 -05:00
32ce17c9ad
fix typo
2022-11-23 12:55:51 -05:00
a098b16030
expand valid range of bond/angle style gaussian. update docs and tests.
2022-11-21 22:28:44 -05:00
13e6c82273
document the change of the reset_* commands
2022-11-21 18:02:46 -05:00
e9ec915e45
document removal of "box" command.
2022-11-21 17:59:29 -05:00
cbab8fa102
update documentation with new command names
2022-11-21 17:52:33 -05:00
356827df12
update documentation for removal of box command
2022-11-21 14:04:58 -05:00
6c87236e7a
fix typos
2022-11-18 13:29:23 -05:00
60122f2aeb
update docs
2022-11-17 23:23:29 -05:00
c9a6299d28
add reset command to docs, adapt pages for sub-commands
2022-11-17 22:52:07 -05:00
03247aa28e
add reset_image_flags command
2022-11-17 21:04:35 -05:00
ae59b6ca3f
Merge branch 'correct-tune' of github.com:mehdibghk/lammps into collected-small-changes
2022-11-17 10:56:10 -05:00
dde2ef3462
correct a grammatical error
2022-11-17 23:25:04 +08:00
a46b1114ff
spelling updates for fix bond/react
2022-11-16 14:15:56 -05:00
ef7b5017cf
Merge branch 'develop' into collected-small-changes
2022-11-15 21:05:34 -05:00
4655039774
Merge pull request #3514 from jrgissing/per-bond_custom_constraint
...
bond/react feature updates
2022-11-15 21:03:12 -05:00
81c37f6dd6
add versionchanged tag to "python source" docs
2022-11-15 17:15:07 -05:00
7b968cf7a9
Merge branch 'develop' into collected-small-changes
2022-11-15 16:31:27 -05:00
97bd404f33
add versionadded marker
2022-11-15 03:46:50 -05:00
3fd122311d
some more grammar updates and clarifications
2022-11-15 03:45:04 -05:00
175b2b045a
tweak grammar
2022-11-14 14:10:43 -05:00
5e832aa360
revise documentation
2022-11-11 22:05:09 -05:00
72752931fa
version tags
2022-11-11 17:25:49 -05:00
34a5093229
refactor handling of the python source command. document it and more limits.
2022-11-10 16:03:06 -05:00
aa46f5560a
add .. versiondded:: tag to BPM package commands and restrictions text consistent
2022-11-07 22:57:32 -05:00
3b47afa69f
Update fix_bond_react.rst
2022-11-05 02:03:02 -04:00
d5929a5cf8
reflect rate_limit restart support in docs
2022-11-04 23:52:13 -04:00
9cbc77f41c
Merge pull request #3511 from akohlmey/next_patch_release
...
Step version strings for the next patch release
2022-11-03 11:53:08 -04:00
1a271b4870
add mention of Nlimit variable support
2022-11-03 11:21:16 -04:00
eb01f816ec
rate_limit docs
2022-11-03 11:09:44 -04:00
