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ecf30b47a0
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Convert and revise a few more files (minimize, neb, tricilinic)
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2020-02-02 22:35:39 -05:00 |
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fde2a59b0e
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update documentation for contributing files and building the manual to using rst files
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2020-02-02 19:05:35 -05:00 |
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5b557ca4c8
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remove references to .txt files for building the documentation
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2020-02-02 18:50:49 -05:00 |
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8ef3d77724
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Convert documentation of improper styles from images to mathjax
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2020-02-02 18:22:40 -05:00 |
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949f88eb65
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Convert documentation of dihedral styles from images to mathjax
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2020-02-02 17:22:54 -05:00 |
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2b6a022309
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Merge branch 'master' into fft-consistency
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2020-01-31 20:51:58 -05:00 |
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dd91d519e1
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Merge pull request #1703 from jboschen/nwchem
add NWChem wrapper to client/server mode for AIMD
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2020-01-31 20:50:51 -05:00 |
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472fe8216f
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address spelling errors
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2020-01-31 16:54:27 -05:00 |
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b66717d8cb
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add one more missing link
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2020-01-31 16:40:41 -05:00 |
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a9a2a9fef9
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provide updated information on how to report bugs on github or via e-mail
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2020-01-31 16:39:34 -05:00 |
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f386598c54
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restore missing links
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2020-01-31 16:39:09 -05:00 |
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b35c271a12
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spelling error
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2020-01-31 16:31:42 -05:00 |
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8fd2ab78f1
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Merge branch 'master' into nwchem
# Conflicts:
# doc/src/Howto_client_server.rst
# doc/src/server_md.txt
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2020-01-31 15:56:25 -05:00 |
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14dfe53837
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doc edit
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2020-01-31 15:54:01 -05:00 |
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97addd2bee
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Merge branch 'master' into doc-remove-redundant-links
# Conflicts:
# doc/src/min_modify.rst
# doc/src/min_style.rst
# doc/src/minimize.rst
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2020-01-31 15:39:25 -05:00 |
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035fba10e5
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fixed special_bonds requirements
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2020-01-31 15:33:59 -05:00 |
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0f37e641eb
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restore one global definition of previously removed links, that are still in use
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2020-01-31 14:09:12 -05:00 |
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3169ef772b
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delete superfluous horizontal line plus preceding empty lines at the end of doc files
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2020-01-31 14:06:14 -05:00 |
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cdf2f66c0a
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delete empty lines at the end of files
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2020-01-31 14:03:52 -05:00 |
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ce10fd01a8
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remove redundant/obsolete link definitions
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2020-01-31 14:00:53 -05:00 |
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6bb30a3312
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revised doc for bond_style special
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2020-01-31 12:26:00 -05:00 |
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b524db88a3
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Merge remote-tracking branch 'github/master' into adaptglok
# Conflicts:
# doc/src/min_modify.rst
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2020-01-31 12:24:59 -05:00 |
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56ff70de70
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Merge pull request #1860 from akohlmey/collected-small-changes
Collected small changes for next patch release
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2020-01-31 12:21:17 -05:00 |
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9b3a93d222
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add bond_style special to the list
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2020-01-31 11:30:41 -05:00 |
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6424883daf
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apply revisions suggested by @sjplimp
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2020-01-31 10:52:31 -05:00 |
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ed628a2de7
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remove some more unneeded backslash escapes and fix up a few more doc links
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2020-01-31 09:01:26 -05:00 |
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e4cf0a07a0
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remove more \_ escapes from doc anchors and a bunch of other issues found in the process
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2020-01-31 00:45:13 -05:00 |
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bb94303e73
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remove backslash escapes from link anchors
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2020-01-30 17:04:09 -05:00 |
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58a03f12eb
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draft doc page for bond_style special
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2020-01-30 15:25:55 -05:00 |
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292fc77dce
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correct broken links to commands
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2020-01-30 12:55:59 -05:00 |
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eb7958d04c
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update documentation for pair_modify to reflect code changes and clarify the use of special
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2020-01-30 12:55:25 -05:00 |
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a35dc180bd
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bond/react: dihedral reaction constraint
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2020-01-30 00:28:59 -07:00 |
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5962e880d4
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remove some unneeded backslash escapes
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2020-01-29 14:33:36 -05:00 |
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c855bbb6bf
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Merge branch 'master' into adaptglok
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2020-01-29 11:42:25 -05:00 |
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9427fc50a5
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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
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2020-01-28 14:15:05 -05:00 |
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e9b6824e11
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correct spelling
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2020-01-28 16:27:19 +01:00 |
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a3d10d537c
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Updated documentation
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2020-01-28 16:03:49 +01:00 |
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99cfc9e668
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small documentation tweak
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2020-01-27 11:17:08 -05:00 |
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795f2fd894
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properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
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2020-01-27 11:00:57 -05:00 |
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ec381964e4
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Merge branch 'master' into remove-txt-files
# Conflicts:
# doc/src/Build_settings.rst
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2020-01-24 21:32:24 -05:00 |
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9d333c351a
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Small clarification to kspace_style.rst
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2020-01-24 14:42:40 -07:00 |
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0302c0ba24
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correct malformed tables
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2020-01-24 12:30:15 -05:00 |
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c9cc13c2a6
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add mpi4py url and expand/update the python with MPI introduction
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2020-01-24 11:27:43 -05:00 |
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72d8bea459
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remove backslash escapes for underscore in doc references
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2020-01-23 16:52:38 -05:00 |
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df23460e18
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-23 00:22:38 -05:00 |
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958b8d96a9
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expand explanations about setting the python version for the python wrapper
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2020-01-23 00:14:44 -05:00 |
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30444b344b
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Merge pull request #1853 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2020-01-22 17:25:03 -05:00 |
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9a27aa4e9e
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-22 15:21:08 -05:00 |
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40e0e78abd
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import template atom ID check from PR #1822
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2020-01-22 15:02:55 -05:00 |
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8a1f893b43
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repair incorrect conversions on [*] expressions by txt2rst
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2020-01-22 13:20:04 -05:00 |
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