|
|
5b557ca4c8
|
remove references to .txt files for building the documentation
|
2020-02-02 18:50:49 -05:00 |
|
|
|
8ef3d77724
|
Convert documentation of improper styles from images to mathjax
|
2020-02-02 18:22:40 -05:00 |
|
|
|
949f88eb65
|
Convert documentation of dihedral styles from images to mathjax
|
2020-02-02 17:22:54 -05:00 |
|
|
|
dd91d519e1
|
Merge pull request #1703 from jboschen/nwchem
add NWChem wrapper to client/server mode for AIMD
|
2020-01-31 20:50:51 -05:00 |
|
|
|
5983c2a87d
|
Merge pull request #1864 from akohlmey/doc-remove-redundant-links
More documentation ReStructuredText cleanup
|
2020-01-31 17:32:51 -05:00 |
|
|
|
472fe8216f
|
address spelling errors
|
2020-01-31 16:54:27 -05:00 |
|
|
|
b66717d8cb
|
add one more missing link
|
2020-01-31 16:40:41 -05:00 |
|
|
|
a9a2a9fef9
|
provide updated information on how to report bugs on github or via e-mail
|
2020-01-31 16:39:34 -05:00 |
|
|
|
f386598c54
|
restore missing links
|
2020-01-31 16:39:09 -05:00 |
|
|
|
1a4e6228a2
|
add false positive
|
2020-01-31 15:59:26 -05:00 |
|
|
|
21a80e9b50
|
fix typo
|
2020-01-31 15:57:52 -05:00 |
|
|
|
8fd2ab78f1
|
Merge branch 'master' into nwchem
# Conflicts:
# doc/src/Howto_client_server.rst
# doc/src/server_md.txt
|
2020-01-31 15:56:25 -05:00 |
|
|
|
97addd2bee
|
Merge branch 'master' into doc-remove-redundant-links
# Conflicts:
# doc/src/min_modify.rst
# doc/src/min_style.rst
# doc/src/minimize.rst
|
2020-01-31 15:39:25 -05:00 |
|
|
|
947827fe1f
|
Merge pull request #1052 from jguenole/adaptglok
Optimized implementation of FIRE
|
2020-01-31 15:24:00 -05:00 |
|
|
|
0f37e641eb
|
restore one global definition of previously removed links, that are still in use
|
2020-01-31 14:09:12 -05:00 |
|
|
|
3169ef772b
|
delete superfluous horizontal line plus preceding empty lines at the end of doc files
|
2020-01-31 14:06:14 -05:00 |
|
|
|
cdf2f66c0a
|
delete empty lines at the end of files
|
2020-01-31 14:03:52 -05:00 |
|
|
|
ce10fd01a8
|
remove redundant/obsolete link definitions
|
2020-01-31 14:00:53 -05:00 |
|
|
|
b524db88a3
|
Merge remote-tracking branch 'github/master' into adaptglok
# Conflicts:
# doc/src/min_modify.rst
|
2020-01-31 12:24:59 -05:00 |
|
|
|
56ff70de70
|
Merge pull request #1860 from akohlmey/collected-small-changes
Collected small changes for next patch release
|
2020-01-31 12:21:17 -05:00 |
|
|
|
39188da85b
|
Merge pull request #1857 from ohenrich/user-cgdna
USER-CGDNA: Increased tolerance for fatal error in FENE bond
|
2020-01-31 12:20:57 -05:00 |
|
|
|
710929da1d
|
Merge pull request #1861 from akohlmey/doc-link-escape-removal
Documentation link formatting cleanup and fixup
|
2020-01-31 11:00:27 -05:00 |
|
|
|
6424883daf
|
apply revisions suggested by @sjplimp
|
2020-01-31 10:52:31 -05:00 |
|
|
|
82aab36898
|
reset array size since we don't use the last element anymore
|
2020-01-31 09:59:35 -05:00 |
|
|
|
2069c7a5fd
|
correct incorrect bugfix
|
2020-01-31 09:58:04 -05:00 |
|
|
|
31c4833707
|
correct out-of-bounds array access in RanMars::select_subset()
|
2020-01-31 09:51:23 -05:00 |
|
|
|
ed628a2de7
|
remove some more unneeded backslash escapes and fix up a few more doc links
|
2020-01-31 09:01:26 -05:00 |
|
|
|
82286702cb
|
switch OpenMP pragma to default(shared), so it is compatible with all OpenMP standard versions
|
2020-01-31 08:32:14 -05:00 |
|
|
|
bc3807aa4b
|
Fix sign of forces in AO mode, update h2o examples
|
2020-01-31 00:42:00 -06:00 |
|
|
|
e4cf0a07a0
|
remove more \_ escapes from doc anchors and a bunch of other issues found in the process
|
2020-01-31 00:45:13 -05:00 |
|
|
|
bb94303e73
|
remove backslash escapes from link anchors
|
2020-01-30 17:04:09 -05:00 |
|
|
|
c732ccc0f8
|
remove trailing whitespace
|
2020-01-30 17:02:06 -05:00 |
|
|
|
f872d374a0
|
Merge branch 'adaptglok' of github.com:jguenole/lammps into adaptglok
|
2020-01-30 17:00:10 -05:00 |
|
|
|
292fc77dce
|
correct broken links to commands
|
2020-01-30 12:55:59 -05:00 |
|
|
|
eb7958d04c
|
update documentation for pair_modify to reflect code changes and clarify the use of special
|
2020-01-30 12:55:25 -05:00 |
|
|
|
0613790b6b
|
support having the keyword special multiple times after pair in pair_modify
|
2020-01-29 17:23:11 -05:00 |
|
|
|
ccd395fdd8
|
remove dead code
|
2020-01-29 14:34:03 -05:00 |
|
|
|
5962e880d4
|
remove some unneeded backslash escapes
|
2020-01-29 14:33:36 -05:00 |
|
|
|
426ca97aa6
|
correct bug introduced in previous commit
|
2020-01-29 17:53:10 +01:00 |
|
|
|
1e7f09bded
|
removing deprecated functions in log comment
|
2020-01-29 17:50:56 +01:00 |
|
|
|
60b9627657
|
one missing example
|
2020-01-29 17:48:58 +01:00 |
|
|
|
c855bbb6bf
|
Merge branch 'master' into adaptglok
|
2020-01-29 11:42:25 -05:00 |
|
|
|
6bd23f4909
|
New example folder for fire
|
2020-01-29 17:31:20 +01:00 |
|
|
|
668feb22b5
|
Merge pull request #1859 from giacomofiorin/colvars-update
Update Colvars library to version 2020-01-27
|
2020-01-28 16:01:59 -05:00 |
|
|
|
9427fc50a5
|
Update Colvars library to version 2020-01-27
One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.
Fix error check when loading an old state file
https://github.com/Colvars/colvars/pull/317
Get default values for grid boundaries when available
https://github.com/Colvars/colvars/pull/310
Allow redefining existing index groups (warn when this happens)
https://github.com/Colvars/colvars/pull/302
Simplified replica communication syntax in metadynamics
https://github.com/Colvars/colvars/pull/301
Obtain the bias_energy for ABF biases
https://github.com/Colvars/colvars/pull/294
Fix reading path file with vector CVCs
https://github.com/Colvars/colvars/pull/288
Fix segfault at deleting CVBasedPath
https://github.com/Colvars/colvars/pull/286
Parrinello's (arithmetic) pathCV in CV space
https://github.com/Colvars/colvars/pull/274
Fix race condition when starting a bundle of walkers
https://github.com/Colvars/colvars/pull/279
|
2020-01-28 14:15:05 -05:00 |
|
|
|
e9b6824e11
|
correct spelling
|
2020-01-28 16:27:19 +01:00 |
|
|
|
a3d10d537c
|
Updated documentation
|
2020-01-28 16:03:49 +01:00 |
|
|
|
197ba62cd9
|
Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
|
2020-01-28 14:51:23 +01:00 |
|
|
|
5eef3b1828
|
Merge pull request #1855 from akohlmey/remove-txt-files
Remove txt sources of rst files from doc folder
|
2020-01-27 12:04:37 -05:00 |
|
|
|
ec381964e4
|
Merge branch 'master' into remove-txt-files
# Conflicts:
# doc/src/Build_settings.rst
|
2020-01-24 21:32:24 -05:00 |
|
