1531810cc5
add versionadded tag
2025-03-06 03:59:47 -05:00
c16bbf6bb0
Merge branch 'develop' into fix-move-rotate
2025-03-06 03:08:53 -05:00
389b07418b
add false positives
2025-03-04 21:44:20 -05:00
885099cf77
Merge branch 'develop' into dhairyaiitb_develop
2025-03-04 21:29:40 -05:00
a229b148d1
Update fix_move.rst
2025-03-04 18:09:19 -05:00
42923179e5
clarify which damping is documented where
2025-03-03 16:32:50 -05:00
38f8299cfb
Merge remote-tracking branch 'github/develop' into fix-dispersion-d3-issues
2025-03-01 00:44:14 -05:00
169c051308
require metal units
2025-03-01 00:20:50 -05:00
9f78d5797b
rename "zero" keyword for damping function to "original"
...
this avoids conflicts with pair style zero when used as a hybrid sub-style.
for backward compatibility the "zero" keyword is still recognized but
is undocumented.
2025-03-01 00:20:00 -05:00
aaa81b2576
Merge pull request #4475 from lasergyro/patch-1
...
Update fix_press_langevin.rst to include full equation 13
2025-02-27 03:02:39 -05:00
9bf19159a4
add block to list of regions with all-variable shape options
2025-02-26 10:42:52 -05:00
b89046d82f
Merge branch 'develop' into patch-4
2025-02-26 10:40:41 -05:00
f1e1099ac2
fix typo
2025-02-23 04:46:34 -05:00
7952281f78
Merge branch 'develop' into sync_verlet
2025-02-19 12:33:54 -07:00
a31f4f79b8
Merge branch 'develop' into sync_verlet
2025-02-19 12:32:29 -07:00
abc8954c5c
Adding line breaks
2025-02-19 11:28:05 -07:00
90c2175056
Updated rotation and documentation
2025-02-18 20:16:31 -06:00
6fb1f4466c
fixed_whitespace
2025-02-18 13:10:07 -06:00
0a1b10faef
updated version based on feedback
2025-02-18 12:58:09 -06:00
f5099b7c16
Update fix_press_langevin.rst to include full equation 13
...
Completest equation 13 to match the [paper](https://pubs.aip.org/jcp/article/141/19/194108/152571/Constant-pressure-and-temperature-discrete-time ) and the [implementation](36e739b734/src/fix_press_langevin.cpp (L485-L487)
2025-02-18 17:15:01 +01:00
5d4a277623
add versionadded tag
2025-02-16 22:51:00 -05:00
9f02f20023
add compute vacf/chunk command
2025-02-16 22:43:28 -05:00
0fb79ae3ff
Updated reference
2025-02-14 10:30:50 -06:00
53213fb6ff
fix spelling issues
2025-02-13 18:27:08 -05:00
1c65907d72
Merge branch 'develop' into bye-bye-python-zwei
2025-02-13 17:01:39 -05:00
2a2e9919cf
remove preliminary (and broken) code for creating planes and update docs, so the PR can be merged
2025-02-13 17:01:13 -05:00
73852524dd
Merge branch 'develop' into bye-bye-python-zwei
2025-02-13 03:17:53 -05:00
0f972a87fd
adjust some wording for the removal of Python 2.x compatibility
2025-02-12 22:04:18 -05:00
926f336962
add some note about build prerequisites
2025-02-12 21:46:37 -05:00
f8b13b21ec
Merge branch 'develop' into collected-small-changes
2025-02-10 17:57:49 -05:00
d9d24300a4
add support for ellipsoid regions
2025-02-10 00:05:42 -05:00
4cab0bfe1a
implement all open face cases for cylinder regions
2025-02-09 22:19:03 -05:00
0de9da709c
add support for moving regions and open faced regions
2025-02-09 18:25:14 -05:00
e00e215f99
add support to prism regions to be exported to VMD
2025-02-09 10:16:30 -05:00
5557e03e54
add hint about setting top molecule in VMD
2025-02-08 23:26:43 -05:00
3cd028fd01
refactor command to be more flexible and capable
2025-02-08 22:52:19 -05:00
f693577262
add versionadded tag
2025-02-08 18:30:00 -05:00
c7db4e9e19
add docs for region2vmd command
2025-02-08 18:06:32 -05:00
ea973e1d6c
Update region.rst
2025-02-08 20:57:45 +02:00
424c694b6b
update region.rst
2025-02-08 20:56:12 +02:00
314d0a0e61
only support Python version 3.6 or later. Update and correct docs and README
2025-02-08 05:54:26 -05:00
8a1744c038
Updates to the instructions for building the manual.
2025-02-07 21:51:37 -05:00
6eddb3a33f
various minor tweaks and reformatting for CMake scripts
2025-02-07 20:50:14 -05:00
ab6668031f
explain some more about transition to C++17
2025-02-06 20:55:40 -05:00
3ed6716b65
clarify that bad dynamics may occur in the documentation
2025-02-05 10:35:54 +02:00
262ff223c6
make clear that the vector should be all constant or all equal variables
2025-02-04 13:56:22 +02:00
995d6ab41f
Merge branch 'develop' into next_release
2025-02-03 17:55:37 -05:00
848a4300fe
Merge branch 'develop' into collected-small-fixes
2025-02-03 14:54:38 -05:00
06506aa23b
Merge pull request #4415 from evoyiatzis/patch-2
...
Allow definition of prism region using equal style variables
2025-02-03 14:50:00 -05:00
e6f2757385
Merge branch 'develop' into patch-4
2025-02-02 17:36:52 +01:00
