fcdcdb3286
Merge branch 'master' into user-cgdna
2018-05-07 18:19:24 +01:00
722549965e
Added reference to implementation paper
2018-05-07 18:13:18 +01:00
ca96a7ab05
Merge pull request #891 from akohlmey/collected-small-changes
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Collected small changes, fixes and updates
2018-05-07 10:43:19 -06:00
a7c9418629
Merge pull request #890 from jrgissing/bond_react_final_touches
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bond/react final touches
2018-05-07 10:37:47 -06:00
d9d33ac766
add ability to set multiplicity for dihedrals with fix restrain
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this introduces an optional keyword, so backward compatibility is preserved.
this closes #884
2018-05-07 07:23:29 -04:00
d51745fd27
whitespace cleanup
2018-05-07 07:23:29 -04:00
c3588f08b7
provide keyword/value option to compute ackland/atom for selecting legacy or current variant of implementation
2018-05-07 07:23:29 -04:00
ecfe5c8373
use american spelling of neighbor consistently in docs and code comments
2018-05-07 07:23:29 -04:00
5e49976b70
correct typo in fix bond/react docs
2018-05-06 11:17:34 -04:00
916ed71760
fix bond/react final touches
2018-05-06 00:34:03 -06:00
735bceb468
Merge branch 'master' into USER-BOCS
2018-05-05 10:21:21 -04:00
81293b0fda
changes to integrate USER-BOCS into LAMMPS and to closer follow the LAMMPS programming/documentation style
2018-05-05 10:21:11 -04:00
844858d3a7
2nd set of updates
2018-05-03 17:00:08 -06:00
2b8576c7c7
first updates
2018-05-03 16:55:22 -06:00
eeee2d3026
Merge pull request #803 from jrgissing/fix_bond_react
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Fix bond react
2018-05-03 14:16:46 -06:00
749f1ff407
Merge pull request #875 from akohlmey/collected-small-fixes
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Collected small changes and bug fixes for the next patch release
2018-05-03 11:28:00 -06:00
35294dafbc
Merge pull request #883 from giacomofiorin/colvars-update
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Fixes to Colvars library (version 2018-04-29)
2018-05-03 11:25:32 -06:00
75cffc78c5
updates to quadratic form of SNAP potential
2018-05-03 10:23:50 -06:00
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
efbee4a292
Delete man_fix_bocs.html
2018-05-02 11:27:31 -04:00
59b59573a7
Added documentation for compute_pair_entropy_atom
2018-05-02 16:10:31 +02:00
25ac1fd16c
mention that fix reax/bonds and reax/c/bonds do not honor the group id
2018-05-01 18:55:00 -04:00
1b8669c620
Commit JT 042018, new spin/precession and pair/spin (peru virtual)
2018-04-26 15:26:31 -06:00
ce80d1a3ea
Commit JT 041618
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Enabling multiple exchange interactions
2018-04-26 15:26:31 -06:00
8709f6044b
Commit modifs before release 2 (04/02/18)
2018-04-26 15:26:31 -06:00
08bc115380
Commit before meeting 032218
2018-04-26 15:26:13 -06:00
436a5de3a6
Documentation V1
2018-04-26 15:25:23 -06:00
f0cca6fb9d
rm pdf equations
2018-04-26 15:21:41 -06:00
3ed640666f
Delete pair_spin_exchange_function.pdf
2018-04-26 15:21:41 -06:00
6a9ecde742
rm one file
2018-04-26 15:21:41 -06:00
2a3b93ca3d
First commits last version doc
2018-04-26 15:21:41 -06:00
7990826ca2
Commit JT 021518
2018-04-26 15:21:41 -06:00
f409f4ff53
Commit JT 021318
2018-04-26 15:02:15 -06:00
b422480002
Commit JT 021318
2018-04-26 15:01:43 -06:00
3d18f55155
commit JT 020818
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- adding files for doc and reorg.
2018-04-26 15:01:43 -06:00
10b38cda93
commit JT 020818
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- documentation v1.0
- reorg. of examples
2018-04-26 15:01:43 -06:00
6490ee46b7
Commit JT 020618
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- Documentation
- Memory leaks solved
2018-04-26 14:58:43 -06:00
642c8f9859
Commit JT 020518
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Begin work documentation
2018-04-26 14:58:43 -06:00
72d9795d7f
Commit Julien 10/19/2017
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- New files for the pair interactions
- New files for the documentation
- Spin orbit coupling via Neel approach
2018-04-26 14:58:41 -06:00
45ea7b3cc7
First version of the spin tutorial (2)
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Examples (example/SPIN), for BFO and Co
2018-04-26 14:58:41 -06:00
023b018ed2
First version of the tutorial for spin simulations
2018-04-26 14:58:41 -06:00
c5e884fb41
USER-BOCS
2018-04-26 09:34:47 -04:00
d5ec76290b
patch 20Apr18
2018-04-20 17:22:38 -06:00
91b407570a
docfix
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remove mention of as yet unreleased feature
2018-04-19 20:23:58 -06:00
48e42a4e1e
Merge pull request #824 from jrgissing/write_data-noextra
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Write_data nofix option
2018-04-13 10:27:21 -06:00
398f3173aa
remove trailing whitespace
2018-04-13 11:38:02 -04:00
798fcacd77
update example for API change in Fix::copy_arrays()
2018-04-13 11:37:51 -04:00
bc0fd5496a
add info to compute heat/flux doc page
2018-04-13 08:57:24 -06:00
6e31b7da63
doc typos
2018-04-11 22:06:22 -06:00
12bc84163d
remove or reformulate references to USER-CUDA package, which no longer exists
2018-04-04 11:06:20 -04:00
