|
|
86ebc8260e
|
Update pair_atm docs
|
2020-02-08 19:24:27 +01:00 |
|
|
|
712dbe6acc
|
Update pair_airebo docs
|
2020-02-08 19:07:54 +01:00 |
|
|
|
5bb28e9e84
|
Update pair_agni docs
|
2020-02-08 18:36:34 +01:00 |
|
|
|
01805cf6ce
|
Update pair_adp
|
2020-02-08 18:09:19 +01:00 |
|
|
|
8c82c60f2f
|
fix of style related issues
|
2020-02-07 13:29:05 -05:00 |
|
|
|
0204bf286b
|
CNT package
The tubular potential model (TPM) force field for Carbon Nanotubes (CNTs) package.
|
2020-02-06 16:50:38 -05:00 |
|
|
|
db805bc009
|
first chunk of compute commands to be converted to use embedded math
|
2020-02-04 17:05:23 -05:00 |
|
|
|
301a662a1d
|
cosmetic corrections
|
2020-02-03 13:41:50 -05:00 |
|
|
|
966bc626fc
|
Merge pull request #1858 from akohlmey/fft-consistency
Improved consistency and thread support in FFTs
|
2020-02-03 11:14:16 -05:00 |
|
|
|
b71e41dc8a
|
minor fixes
|
2020-02-03 10:48:04 -05:00 |
|
|
|
1827ce1d32
|
update dynamical_matrix docs
|
2020-02-03 09:01:31 -05:00 |
|
|
|
ecf30b47a0
|
Convert and revise a few more files (minimize, neb, tricilinic)
|
2020-02-02 22:35:39 -05:00 |
|
|
|
fde2a59b0e
|
update documentation for contributing files and building the manual to using rst files
|
2020-02-02 19:05:35 -05:00 |
|
|
|
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 |
|
|
|
2b6a022309
|
Merge branch 'master' into fft-consistency
|
2020-01-31 20:51:58 -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 |
|
|
|
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 |
|
|
|
b35c271a12
|
spelling error
|
2020-01-31 16:31:42 -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 |
|
|
|
14dfe53837
|
doc edit
|
2020-01-31 15:54:01 -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 |
|
|
|
035fba10e5
|
fixed special_bonds requirements
|
2020-01-31 15:33:59 -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 |
|
|
|
6bb30a3312
|
revised doc for bond_style special
|
2020-01-31 12:26:00 -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 |
|
|
|
9b3a93d222
|
add bond_style special to the list
|
2020-01-31 11:30:41 -05:00 |
|
|
|
6424883daf
|
apply revisions suggested by @sjplimp
|
2020-01-31 10:52:31 -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 |
|
|
|
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 |
|
|
|
58a03f12eb
|
draft doc page for bond_style special
|
2020-01-30 15:25:55 -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 |
|
|
|
a35dc180bd
|
bond/react: dihedral reaction constraint
|
2020-01-30 00:28:59 -07:00 |
|
|
|
5962e880d4
|
remove some unneeded backslash escapes
|
2020-01-29 14:33:36 -05:00 |
|
|
|
c855bbb6bf
|
Merge branch 'master' into adaptglok
|
2020-01-29 11:42:25 -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 |
|
|
|
99cfc9e668
|
small documentation tweak
|
2020-01-27 11:17:08 -05:00 |
|
|
|
795f2fd894
|
properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
|
2020-01-27 11:00:57 -05:00 |
|
