85c394453c
Update Colvars to version 2020-07-07
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This update contains several fixes and small new features or usability
improvements. Descriptions and authorship information can be accessed from
the pull requests listed below.
Skip the zero-step also when multiple run commands are executed in sequence (@giacomofiorin)
https://github.com/Colvars/colvars/pull/357
Do not accumulate data at step 0 (@giacomofiorin)
https://github.com/Colvars/colvars/pull/345
Support for symmetry permutations of atoms in RMSD (@jhenin)
https://github.com/Colvars/colvars/pull/344
Detect new grid parameters (@jhenin)
https://github.com/Colvars/colvars/pull/341
Only access the output streams in non-threaded regions (@giacomofiorin)
https://github.com/Colvars/colvars/pull/338
Fix incomplete setting of default colvarsRestartFrequency (@giacomofiorin)
https://github.com/Colvars/colvars/pull/334
Fix typo (@e-kwsm)
https://github.com/Colvars/colvars/pull/333
Convert the input keyword to lowercase in read_state_data_key (@HanatoK)
https://github.com/Colvars/colvars/pull/332
Implement reflecting b.c. for ext Lagrangian (@jhenin)
https://github.com/Colvars/colvars/pull/329
2020-09-09 18:19:21 -04:00
9427fc50a5
Update Colvars library to version 2020-01-27
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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
52e2db44a1
Update Colvars to version 2019-08-01
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One new feature (geometric path variables) and bugfixes.
Minimize occurrence of file-read errors in multiple-walker metadynamics
https://github.com/Colvars/colvars/pull/276
Better error messages for RMSD
https://github.com/Colvars/colvars/pull/272
Ensemble-biased metadynamics documentation
https://github.com/Colvars/colvars/pull/261
Fix bug on multiple walkers metadynamics, pmf included twice
https://github.com/Colvars/colvars/pull/259
Implementation of the geometric path collective variables (C++11-only feature)
https://github.com/Colvars/colvars/pull/249
2019-08-01 15:15:58 -04:00
7e00acce53
Update Colvars library to version 2019-04-26
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The following is list of relevant issues fixed and improvements:
Fix forces and missing output of runtime histogram for histogramRestraint
https://github.com/Colvars/colvars/pull/246
Use fix_modify to add configuration to Colvars:
https://github.com/Colvars/colvars/pull/216
Fix componentCoeff and name not working with orientationAngle components:
https://github.com/Colvars/colvars/issues/213
Fix 1-timestep offset with extendedLagrangian:
https://github.com/Colvars/colvars/pull/210
Changes to improve compiler support:
https://github.com/Colvars/colvars/pull/203
Fix ignored anisotropic cutoff3 for groupCoordNum:
https://github.com/Colvars/colvars/pull/202
New dipoleMagnitude variable:
https://github.com/Colvars/colvars/pull/198
Parser improvements:
https://github.com/Colvars/colvars/pull/196
2019-04-30 13:46:37 -04:00
85a5cab663
Update Colvars library to version 2018-10-16
2018-11-02 17:45:20 -04:00
460e8bd298
add return value to non-void function
2018-05-05 02:35:42 -04:00
0c005f5cb0
Small fixes to Colvars library
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Primarily a list of small fixes, combined with cosmetic changes and cleanups
in several files.
6d0c917 2018-04-29 Fix missing deallocation of output stream object (reported by HanatoK) [Giacomo Fiorin]
c92d369 2018-04-17 Do not test for atom group size [Jérôme Hénin]
431e52a 2018-04-06 Allow scripted/custom colvars to be periodic [Jérôme Hénin]
81d391f 2018-04-05 Split colvarcomp constructor into POD constructor + init() function [Giacomo Fiorin]
9b85d5f 2018-03-13 Fix issue with out-of-order atom selections; clarify format for ref positions [Giacomo Fiorin]
0e0ed37 2018-03-07 Support triclinic unit cells in VMD, clean up PBC functions [Giacomo Fiorin]
eed97c9 2018-02-24 Obtain integer version number from version string [Giacomo Fiorin]
c17f3cd 2018-02-23 Write trajectory labels only when needed [Giacomo Fiorin]
2018-05-02 15:03:56 -04:00
ee6cac826e
Update Colvars to version 2017-07-15 and support automated builds for it
2017-07-19 14:24:07 -04:00
5fe6206638
Update Colvars module to version 2017-03-10
2017-03-10 09:16:58 -05:00
f553e230db
Update Colvars library to version 2016-12-22
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Significant code cleanup and several fixes (walls + extended Lagrangian)
New harmonicWalls bias to apply confining boundaries with time-dependent force
constant & integration
2016-12-27 13:17:34 -05:00
be2d155cef
Minor changes and fixes not relevant to LAMMPS
2016-10-24 17:10:52 -04:00
6d200061ca
update colvars library to version 2016-09-30
2016-09-30 08:15:44 -04:00
b190abea39
sync with GH
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2016-09-08 20:20:32 +00:00
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2016-06-17 23:07:51 +00:00
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2016-05-12 13:52:42 +00:00
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2016-04-28 14:48:56 +00:00
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2016-04-15 16:07:01 +00:00
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2016-03-01 20:40:25 +00:00
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2015-07-22 14:36:59 +00:00
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2014-10-28 19:53:17 +00:00
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2014-10-07 20:30:25 +00:00
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2014-05-12 15:08:14 +00:00
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2013-02-01 22:39:47 +00:00
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