f423c32f42
reaxff delete species docs
2022-06-14 01:23:36 -04:00
0f5ae6d48c
remove references to "plugin" options from fix mdi/aimd
2022-06-13 22:00:36 -04:00
407e015c80
more doc page edits for enhanced fix mdi/qm command
2022-06-13 15:46:58 -06:00
2084e18ad2
Removing junk copied during write_data
2022-06-13 12:46:29 -06:00
2638213a5c
Fixing documentation and adding colname to local
2022-06-13 11:04:28 -06:00
e01ef14025
Adding documentation and integration fix
2022-06-12 10:06:16 -06:00
8346ae2565
more edits
2022-06-10 15:32:41 -06:00
82185046ae
Merge pull request #3293 from stanmoore1/compute_ave_sphere_atom
...
Fix issues in compute ave/sphere/atom
2022-06-10 12:57:35 -04:00
c4a7610366
update docs and include suggestions
2022-06-10 11:07:50 -04:00
ac48852b2d
edits to 1st paragraph of description
2022-06-10 08:30:23 -06:00
204bba6ff7
new options for fix mdi/aimd
2022-06-10 08:17:14 -06:00
322bf1ef47
compute energy due to restraint forces during minimization. output stats.
2022-06-09 23:44:46 -04:00
495418158a
Clarify doc page
2022-06-09 15:51:31 -06:00
dd0bb0725d
Merge branch 'develop' into shake-with-minimize
2022-06-09 15:31:39 -04:00
8427697caf
Merge branch 'develop' into amoeba
2022-06-09 13:19:12 -06:00
b6e0d76123
fix some docs formatting issues
2022-06-08 12:47:30 -04:00
55fdb7f12a
update GPU container definitions for CUDA 11.7 and singularity -> apptainer
2022-06-08 08:19:54 -04:00
2f003e86b9
Merge branch 'lammps:develop' into replicate_periodic_box
2022-06-07 10:39:55 -04:00
5c68fe6e81
Fix issues in compute ave/sphere/atom
2022-06-06 15:15:47 -07:00
b05d96078a
Adding extra property vector to bonds
2022-06-06 10:10:43 -06:00
3af9546b94
provide README files with pointers to the developer info for plugins
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also add a paragraph with information about the ML-PACE plugin to the
plugin developer info docs.
2022-06-04 11:49:33 -04:00
fa9ad10bc1
add missing line to read_data docs about atom style dielectric
2022-06-04 05:00:12 -04:00
587438eb30
fix typo in read_data add merge example
2022-06-03 09:14:34 -04:00
ee1dfa4a85
Merge branch 'develop' into shake-with-minimize
2022-06-02 23:08:17 -04:00
ad97d18ac7
Merge pull request #3286 from Colvars/update-colvars-lepton
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Update Colvars to 2022-05-24 and copy of Lepton library
2022-06-02 18:09:05 -04:00
7a02043f18
update docs to list examples and include links to the tutorials
2022-06-02 12:11:10 -04:00
6c375ffade
Update PDF Colvars manual
2022-06-02 11:48:19 -04:00
3a1423dc48
Update Colvars to 2022-05-24 and copy of Lepton library
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One bugfix for the Colvars library in the ABF method, and update of the copy
of the Lepton library as per the OpenMM repository.
List of relevant PR.
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff
https://github.com/Colvars/colvars/pull/482 (@HanatoK)
2022-06-02 11:24:04 -04:00
ee6e18f08e
Merge branch 'develop' into schererc/develop
2022-06-01 12:07:06 -04:00
b85b3e1f4c
fix doc file names and links
2022-06-01 12:06:56 -04:00
3a19b1eb4b
Update pair_style.rst
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pair_style.rst: update due to name changes from 3b/table to threebody/table and sw/3b/table to sw/angle/table
2022-06-01 16:16:13 +02:00
f6fab8365a
Update Commands_pair.rst
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Commands_pair.rst: update due to name change from 3b/table to threebody/table and sw/3b/table to sw/angle/table
2022-06-01 16:14:37 +02:00
64d67f7604
Update pair_sw_angle_table.rst
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pair_sw_angle_table.rst: minor correction
2022-06-01 16:12:13 +02:00
c1e301ac1a
Update pair_3b_table.rst
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changed documentation and file name from pair style 3b/table to threebody/table
2022-06-01 16:11:47 +02:00
ebce66389e
Update and rename pair_sw_3b_table.rst to pair_sw_angle_table.rst
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changed documentation and file name from sw/3b/table to sw/angle/table
2022-06-01 14:24:40 +02:00
de5c2629ac
small tweak
2022-05-31 06:53:19 -04:00
e8e2a0fd40
Merge branch 'develop' into replicate_periodic_box
2022-05-29 13:29:56 -04:00
4c36c79652
remove feature for automatic jpeg/png/zlib library download and build
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this is a post-stable feature and would require a general rewrite of offline processing
2022-05-28 15:20:22 -04:00
9f7f043e83
whitespace
2022-05-28 11:23:45 -04:00
97fab45f7e
Merge branch 'develop' into amoeba-ak
2022-05-28 05:24:02 -04:00
d4904dd5fc
Merge branch 'amoeba' into amoeba-ak
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# Conflicts:
# src/AMOEBA/amoeba_dispersion.cpp
# src/AMOEBA/angle_amoeba.cpp
# src/AMOEBA/pair_amoeba.cpp
# src/pair.h
2022-05-28 05:23:19 -04:00
d7c1e54538
address some more NOTE comments
2022-05-27 17:30:20 -06:00
587999fabb
mention that MSM does not support shrink-wrap
2022-05-26 15:33:23 -04:00
d9b560e70b
properly integrate into manual
2022-05-26 12:08:21 -04:00
2a7407aa38
programming style updates
2022-05-26 11:41:51 -04:00
48f477e4b4
Update pair_sw_3b_table.rst
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Small correction
2022-05-26 15:19:41 +02:00
f9fbc7f94b
doc/src/pair_3b_table.rst: documentation for added pair style 3b/table
2022-05-26 14:17:36 +02:00
0e114b1041
doc/src/pair_sw_3b_table.rst: documentation for added pair style sw/3b/table
2022-05-26 13:35:40 +02:00
ed0f53cfde
add citations to doc page, address more NOTE comments
2022-05-24 16:44:06 -06:00
9f7833668a
whitespace
2022-05-22 18:15:10 -04:00
