Diffusion lammps (master) History

MC
mastere7e5ba4e468854a8a848efd…

Sep 16 2016

whitespace cleanup
d66493ca13c8
·Axel Kohlmeyer on Sep 16 2016, 16:36.

Aug 29 2016

Merge branch 'initialize_pointers' of https://github.com/andeplane/lammps into…
bb234349ec86
·Axel Kohlmeyer on Aug 29 2016, 04:16.

Aug 26 2016

address issues detected by coverity scan
1825f12c2931
·Axel Kohlmeyer on Aug 26 2016, 07:35.

Aug 25 2016

Fixed initialization of arrays in computes/fixes in MC package
90d22706cccd
·Anders Hafreager on Aug 25 2016, 16:15.

Aug 24 2016

simplify fix bond/create code a little more
be732e60989f
·Axel Kohlmeyer on Aug 24 2016, 23:06.
merged, small bugs fixed
c3ddb9eae91c
·aaramoon on Aug 24 2016, 17:07.
Merge branch 'merge-pull-140' of https://github.com/akohlmey/lammps into…
ceb4ba09196e
·aaramoon on Aug 24 2016, 16:44.
memory leak fixed
958293f640a4
·aaramoon on Aug 24 2016, 15:19.
significant refactoring of argument parsing and checking in fix bond/create
93b8d00a5946
·Axel Kohlmeyer on Aug 24 2016, 02:24.
remove xxxdynflag. we will check on pointers being valid instead.
8465b417f6b9
·Axel Kohlmeyer on Aug 24 2016, 00:33.
refactoring of TypeDetector class
f4a89d56fcf9
·Axel Kohlmeyer on Aug 24 2016, 00:32.

Aug 23 2016

various small cleanup steps to dynamic type selection for…
bddb31ea43d0
·Axel Kohlmeyer on Aug 23 2016, 22:29.
memory leak resolved
49597fa96025
·aaramoon on Aug 23 2016, 21:32.
enum added in type detector
a2e882daa290
·aaramoon on Aug 23 2016, 16:52.
correction made
d1ba974fa8ee
·aaramoon on Aug 23 2016, 16:50.

Aug 17 2016

fix_bond_create_updated
180776e4f702
·aaramoon on Aug 17 2016, 16:12.

Jul 1 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
4320104f4990
·Axel Kohlmeyer on Jul 1 2016, 12:28.

Jun 30 2016

Fixed bug in qtype bugfix
f735a669ad01
·athomps on Jun 30 2016, 21:25.

Jun 7 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15109 f3b2605a-c512-4ea7…
0f3e4182e869
·sjplimp on Jun 7 2016, 01:21.

Jun 4 2016

make files safe against division by zero when computing center of mass for a…
d89388fd5ea4
·Axel Kohlmeyer on Jun 4 2016, 02:53.

May 31 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7…
876b033ea862
·sjplimp on May 31 2016, 18:33.

May 26 2016

Added Axel's improvement
71c36003b934
·athomps on May 26 2016, 19:27.

May 25 2016

improve check for fix rigid in fix gcmc to flag incompatibility
edb8cfcb6a85
·Axel Kohlmeyer on May 25 2016, 12:34.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
eecee57de649
·Axel Kohlmeyer on May 25 2016, 12:14.
Blocked fix rigid
97b8a30b72c8
·athomps on May 25 2016, 01:31.

May 13 2016

second round of making per-atom allocations consistent.
068898765ab5
·Axel Kohlmeyer on May 13 2016, 21:10.
make certain, that per atom storage is consistently allocated for per-atom…
4c07a99a7a88
·Axel Kohlmeyer on May 13 2016, 18:04.

May 12 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15040 f3b2605a-c512-4ea7…
212f64d2f16f
·sjplimp on May 12 2016, 15:54.

Apr 28 2016

fix minor issues flagged by gcc 6.1
d0696ed79cb6
·Axel Kohlmeyer on Apr 28 2016, 18:07.

Apr 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7…
e18f5a903bba
·sjplimp on Apr 15 2016, 18:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7…
eb8fdc4ab680
·sjplimp on Apr 15 2016, 18:08.
make certain that "nevery" flags have sane values
f81130561eb4
·Axel Kohlmeyer on Apr 15 2016, 11:47.

Apr 11 2016

avoid segfault due to using a class after it was deleted
aaea1726ebd5
·Axel Kohlmeyer on Apr 11 2016, 02:07.

Mar 1 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5ee04e33b1d5
·Axel Kohlmeyer on Mar 1 2016, 19:29.

Feb 29 2016

fixed problem with exclusion
b2e792d6ac80
·athomps on Feb 29 2016, 23:10.

Feb 26 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2702d94cfd5e
·Axel Kohlmeyer on Feb 26 2016, 12:35.
Enabled triclinic cells
737c083a4f3f
·athomps on Feb 26 2016, 00:12.

Feb 16 2016

Merge remote branch 'lammps-ro/master' into lammps-icms
1d9d6f924170
·Axel Kohlmeyer on Feb 16 2016, 12:44.

Feb 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7…
70aa37e4c852
·sjplimp on Feb 15 2016, 16:26.

Feb 9 2016

Merge remote branch 'lammps-ro/master' into lammps-icms
6ed1f1df2f87
·Axel Kohlmeyer on Feb 9 2016, 13:56.

Feb 8 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7…
9e20448834a5
·sjplimp on Feb 8 2016, 17:18.

Dec 12 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
9195c252ee00
·Axel Kohlmeyer on Dec 12 2015, 14:04.
Allowed non-full_energy with triclinic
921bcfb12d17
·athomps on Dec 12 2015, 00:15.

Nov 12 2015

Fixed error in onemols initialization when gcmc uses non-first molecule template
da1a3ac83af4
·athomps on Nov 12 2015, 00:39.

Nov 11 2015

remove molecule template index bug in fix gcmc
b3aec4ebd8f1
·Axel Kohlmeyer on Nov 11 2015, 01:03.

Oct 31 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
1e9a4cc4b808
·Axel Kohlmeyer on Oct 31 2015, 15:54.

Oct 30 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7…
354e20f43157
·sjplimp on Oct 30 2015, 21:04.

Oct 27 2015

correct bug in cleanup script and update permissions accordingly
3bbba19e854a
·Axel Kohlmeyer on Oct 27 2015, 12:07.

Oct 24 2015

fix permissions for source files
9c8fb961dcba
·Axel Kohlmeyer on Oct 24 2015, 23:57.

Oct 22 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
823cc16bdf78
·Axel Kohlmeyer on Oct 22 2015, 14:17.

Oct 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14156 f3b2605a-c512-4ea7…
4ce32a301c7d
·sjplimp on Oct 21 2015, 23:23.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14155 f3b2605a-c512-4ea7…
bc1cf9965e75
·sjplimp on Oct 21 2015, 23:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7…
9a878cdd6718
·sjplimp on Oct 21 2015, 20:29.

Oct 20 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
8a0500fb1caa
·Axel Kohlmeyer on Oct 20 2015, 13:03.

Oct 19 2015

Made molecule ID for molecule group to minus 1
7b16c435b6c2
·athomps on Oct 19 2015, 19:19.

Oct 16 2015

remove API name clash
864a51e82f89
·Axel Kohlmeyer on Oct 16 2015, 20:31.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
47c291386261
·Axel Kohlmeyer on Oct 16 2015, 12:21.

Oct 15 2015

Require type argument be zero when mol keyword used
ce6210557023
·athomps on Oct 15 2015, 23:02.

Oct 14 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f4ecd05c8f98
·Axel Kohlmeyer on Oct 14 2015, 15:15.

Oct 13 2015

added tfac_insert keyword and changed molecule insertion velocities PRNG
537e951c6d8d
·athomps on Oct 13 2015, 17:54.

Sep 29 2015

remove pointless checks for bigint overflows.
568a47c83968
·Axel Kohlmeyer on Sep 29 2015, 20:35.

Sep 24 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7…
448b9f66f0fa
·sjplimp on Sep 24 2015, 22:18.

Sep 21 2015

remove unused variable
1d21e2c08a0c
·Axel Kohlmeyer on Sep 21 2015, 19:26.

Sep 13 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e032cd7be69a
·Axel Kohlmeyer on Sep 13 2015, 13:33.

Sep 12 2015

Made insertion work correctly for triclinic
ed7559f32957
·athomps on Sep 12 2015, 18:41.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5603ea6d27ee
·Axel Kohlmeyer on Sep 12 2015, 12:30.
Fixed triclinic bug in gcmc and qtype bug atom/swap
5cbf3cfba5f1
·athomps on Sep 12 2015, 01:09.

Sep 11 2015

Fixed triclinic bug in gcmc and qtype bug atom/swap
54210d7a9b2f
·athomps on Sep 11 2015, 23:47.

Aug 11 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
68c691f4015e
·Axel Kohlmeyer on Aug 11 2015, 04:33.

Aug 10 2015

Fixed molecule mass when gcmc offset applied
4b03a29c04e5
·athomps on Aug 10 2015, 04:57.

Aug 2 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
0d075b7986f3
·Axel Kohlmeyer on Aug 2 2015, 16:34.
Added fix gcmc check to init()
354ee97d351e
·athomps on Aug 2 2015, 01:04.

Jul 8 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
e8a42c4efb69
·Axel Kohlmeyer on Jul 8 2015, 13:28.
Enabled Coulombic pair styles without energy_full
e52b320061bd
·athomps on Jul 8 2015, 06:06.
Added protection against using charges without full_energy
c368b5f9889d
·athomps on Jul 8 2015, 01:50.

Jul 7 2015

Changed algorithm for generating rotation axis
8749c91a3ce8
·athomps on Jul 7 2015, 20:41.
Fixed problem with image flags in attempt_molecule_insertion_full() and cleaned…
f03b5a8036fa
·athomps on Jul 7 2015, 18:43.

May 19 2015

Merge remote branch 'lammps-ro/master' into lammps-icms
69b8a38a9c80
·Axel Kohlmeyer on May 19 2015, 14:44.

May 18 2015

Switched some inside() checks to inside_nonperiodic() checks
d9be5d7d63d3
·athomps on May 18 2015, 23:06.
Added error message to list
bff094784db4
·athomps on May 18 2015, 18:04.

May 16 2015

Merge remote branch 'lammps-ro/master' into lammps-icms
f9de6b9e61a9
·Axel Kohlmeyer on May 16 2015, 13:45.
Added inside box check for fix_gcmc moves
26c09979f3b0
·athomps on May 16 2015, 01:09.
Added inside box check for fix_gcmc moves
aef75ace77e7
·athomps on May 16 2015, 00:41.

May 12 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5f17c678555e
·Axel Kohlmeyer on May 12 2015, 12:43.
Added intra_energy keyword
d2f90c7e0c6d
·athomps on May 12 2015, 01:16.
Added group keywords to fix gcmc, fixed destructor
720490cfa461
·athomps on May 12 2015, 00:16.

May 9 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
a6f703593c9b
·Axel Kohlmeyer on May 9 2015, 23:13.

May 8 2015

Added group keywords to fix gcmc
0c0441b870a0
·athomps on May 8 2015, 21:59.
Added group keywords to fix gcmc
5779fc409753
·athomps on May 8 2015, 19:21.
Added group keywords to fix gcmc
73a87e7923d4
·athomps on May 8 2015, 17:55.

Mar 27 2015

fix permissions for source files
fd32e81a7b00
·Axel Kohlmeyer on Mar 27 2015, 17:25.

Mar 26 2015

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
99d694e5d5b4
·Axel Kohlmeyer on Mar 26 2015, 12:42.

Mar 25 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13298 f3b2605a-c512-4ea7…
1f6a1f4ad4f1
·pscrozi on Mar 25 2015, 20:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13291 f3b2605a-c512-4ea7…
f07750fa88ae
·sjplimp on Mar 25 2015, 17:08.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
5f0a75251391
·Axel Kohlmeyer on Mar 25 2015, 11:26.

Mar 24 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13284 f3b2605a-c512-4ea7…
1d7421d4122c
·sjplimp on Mar 24 2015, 20:25.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
895cb00e98cf
·Axel Kohlmeyer on Mar 24 2015, 19:15.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13280 f3b2605a-c512-4ea7…
ac0b1d1ac371
·sjplimp on Mar 24 2015, 00:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13277 f3b2605a-c512-4ea7…
94d653c282ce
·sjplimp on Mar 24 2015, 00:29.

Mar 23 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13276 f3b2605a-c512-4ea7…
a71d94841a89
·pscrozi on Mar 23 2015, 19:04.

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lammps/src/MC
mastere7e5ba4e468854a8a848efd…