e1f9ee1347
fix1
2018-05-06 01:04:23 -06:00
916ed71760
fix bond/react final touches
2018-05-06 00:34:03 -06:00
9d6891823a
some more cosmetic changes
2018-05-05 20:38:22 -04:00
e14b61e4a4
replace variable length array with constant length through making maxLine constant
2018-05-05 19:51:30 -04:00
9acd35abe2
another change to fix poems
2018-05-05 10:52:39 -06:00
0c53afbfcf
more changes to fix rigid and fix poems
2018-05-05 10:39:01 -06:00
f7c37a7a98
adapt isfinite() handling to upstream
2018-05-05 11:46:35 -04:00
095ca76b5b
plug memory leaks in USER-BOCS
2018-05-05 11:44:21 -04:00
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
ce86ff6cd1
add missing USER-MOFFF to Makefile and fix typo
2018-05-05 02:15:36 -04:00
36126ccb7d
be more verbose in USER-PHONON install script when KSPACE is not installed
2018-05-05 02:14:17 -04:00
b7210e931c
more cosmetic changes to silence pedantic warnings
2018-05-04 22:34:20 -04:00
53342a5cec
address a few cosmetic issues flagged by -Wpedantic
2018-05-04 22:17:25 -04:00
d53dc541d8
avoiding variable length array in pair style comb3 by declaring MAXLIB const
2018-05-04 21:48:44 -04:00
974ea3420b
replace variable length array in fix drude/transform with new/delete
2018-05-04 21:45:17 -04:00
c83fedf100
replace variable length array in Molecule class with new/delete
2018-05-04 21:41:23 -04:00
7edeccae80
replace variable length arrays in fix filer/corotate by Memory::create() / Memory::destroy()
2018-05-04 21:14:08 -04:00
e242b37619
cast implicit string objects to char * for C++ standard compliance
2018-05-04 21:13:02 -04:00
9a389c946c
replace variable length arrays in fix rx of USER-DPD with new/delete
2018-05-04 19:36:57 -04:00
1b31b4899a
replace variable length arrays in pair style tdpd with new/delete
2018-05-04 19:06:36 -04:00
d24885f805
replace variable length array in fix lb/momentum with fixed size array
2018-05-04 19:00:43 -04:00
345c212828
replace variable length arrays in compute basal/atom with new/delete
2018-05-04 18:55:22 -04:00
477d9feb5c
replace variable length arrays in fix gcmc with new/delete
2018-05-04 18:48:43 -04:00
0a835c499a
fix newly introduced bug
2018-05-04 18:32:41 -04:00
6dcee30b1a
replace variable length arrays in fix gle with new/delete
2018-05-04 18:21:22 -04:00
5670dc5e6e
replace variable length array in msm with new/delete
2018-05-04 18:09:25 -04:00
b11757adb3
replace variable length array in fix ipi with new/delete
2018-05-04 16:47:29 -04:00
b61834f28d
replace variable length array with fixed size
2018-05-04 16:34:46 -04:00
1d54c93df8
replace variable length array with new/delete in PNG support of dump image
2018-05-04 16:30:52 -04:00
330f29db0b
replace variable length arrays in USER-PHONON with new/delete
2018-05-04 16:26:48 -04:00
366aaf2450
port bugfix for single/bond to single/angle and single/dihedral
2018-05-04 00:32:13 -04:00
6886dcb2e4
correct minor issues, so LAMMPS compiles again
2018-05-03 23:04:07 -04:00
23f71ee4ad
fix bug in create_bonds, where ghost atoms were counted incorrectly
2018-05-03 22:34:11 -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
...
Fix bond react
2018-05-03 14:16:46 -06:00
c8a0689d78
correct typo in converting c-library header includes to c++ styles
2018-05-03 15:44:17 -04:00
28786ef99b
tweak to header file names
2018-05-03 11:49:27 -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
654fec164d
Merge pull request #881 from akohlmey/cplus-plus-style-includes
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Replace C-style include files with their C++ equivalents
2018-05-03 11:25:51 -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
1fdb010c41
Revert "workaround for ISFINITE() macro to work with the latest KOKKOS library update"
...
This reverts commit f202f1bcf6
2018-05-03 13:08:15 -04:00
07a15a719f
whitespace cleanup
2018-05-03 12:38:24 -04:00
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
fc0110a2e0
Update fix_bocs.cpp
2018-05-02 13:25:26 -04:00
072a063afc
Delete fix_bocs.html
2018-05-02 11:30:25 -04:00
fbf96b680b
Delete MOD_COMPUTE_H
2018-05-02 11:29:41 -04:00
2e2f19770c
Removed .html files. Removed compute.h mods. Cast pressure for functions
2018-05-02 11:14:30 -04:00
