Diffusion lammps (lammm-devel) History

History
lammm-develc07a01c661d6532bdfe5440…

Oct 6 2016

import updated README file for charmm2lammps.pl with CMAP support
c07a01c661d6
·Axel Kohlmeyer on Oct 6 2016, 00:11.

Oct 5 2016

Merge pull request #193 from akohlmey/eam-bugfix
030df745bc57
·sjplimp / GitHub on Oct 5 2016, 18:54.
Merge pull request #192 from rbberger/python-interface-bugfix
6a9721193268
·sjplimp / GitHub on Oct 5 2016, 18:54.
changes to imbalance weight factors
c46be7db625e
·Steve Plimpton on Oct 5 2016, 18:33.

Oct 4 2016

correct the bug discovered by stan due to uninitialized scale factors for…
4381db846bcb
·Axel Kohlmeyer on Oct 4 2016, 20:33.
Fix code path which allows passing a C++ ptr to PyLammps
e2caf5c10577
·Richard Berger on Oct 4 2016, 19:57.
Merge branch 'restrict-weights-and-weight-factors' of https://github.
11c2892e54cf
·Steve Plimpton on Oct 4 2016, 17:49.
Revert type checking commit from July
91be47a0d084
·Richard Berger on Oct 4 2016, 17:43.
Merge pull request #191 from akohlmey/updated-charmm2lammps
ab92529b1953
·sjplimp / GitHub on Oct 4 2016, 01:59.
Merge pull request #190 from akohlmey/small-bufixes-and-enhancements
e07936277635
·sjplimp / GitHub on Oct 4 2016, 01:58.
added XOR operator to variable command
c3ff8812b34d
·Steve Plimpton on Oct 4 2016, 01:57.

Oct 3 2016

apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users
03766dbda76f
·Axel Kohlmeyer on Oct 3 2016, 22:28.
remove trailing whitespace
6e719f2d9469
·Axel Kohlmeyer on Oct 3 2016, 13:07.
permission update for ch2lmp tool folder
45d2cc28951d
·Axel Kohlmeyer on Oct 3 2016, 13:03.
rebuild charmm2lammps example output files with updated tools
690f91300b63
·Axel Kohlmeyer on Oct 3 2016, 12:58.
properly handle -nohints flag, make -cmap flag take version as option. step…
3b94627dfea5
·Axel Kohlmeyer on Oct 3 2016, 12:52.
import updated charmm2lammps.pl script from Rober Latour
c2e11dffa2eb
·Axel Kohlmeyer on Oct 3 2016, 02:33.

Oct 2 2016

correct designation of meam supporting USER-OMP and meam/spline not
1985db4fb152
·Axel Kohlmeyer on Oct 2 2016, 05:05.

Oct 1 2016

permission cleanup
a3e05a2bac7d
·Axel Kohlmeyer on Oct 1 2016, 12:34.
correct logic bug in bufix for fix tmd
035279de8762
·Axel Kohlmeyer on Oct 1 2016, 12:26.

Sep 30 2016

Merge pull request #187 from akohlmey/colvars-update-2016-09-30
e2c7acabac53
·sjplimp / GitHub on Sep 30 2016, 17:21.
Merge pull request #186 from akohlmey/small-bugfixes
91edee25302a
·sjplimp / GitHub on Sep 30 2016, 17:20.
change purge target in Makefile, also fixed one issue with Make.py
b9d0f96a1923
·Steve Plimpton on Sep 30 2016, 17:17.
restrict choice of weight factors and guarantee that weights are >= 0.001
d45e333f7c47
·Axel Kohlmeyer on Sep 30 2016, 17:11.
remove unused variable
5bb85b482d71
·Axel Kohlmeyer on Sep 30 2016, 15:38.
enable dynamic groups for fix dt/reset
d4b074d85b68
·Axel Kohlmeyer on Sep 30 2016, 15:09.
update colvars library to version 2016-09-30
6d200061ca64
·Axel Kohlmeyer on Sep 30 2016, 14:15.
flag header as C++ to emacs
cb7bd2799e7e
·Axel Kohlmeyer on Sep 30 2016, 13:39.
include charmm22 and charmm36 cmap files and include date added signature
4337f2c240d7
·Axel Kohlmeyer on Sep 30 2016, 13:39.
whitespace cleanup, fix bug in looking for empty strings, improve read…
0eeb24073051
·Axel Kohlmeyer on Sep 30 2016, 13:22.
make reader for target geometry file more resilient
c88acc961340
·Axel Kohlmeyer on Sep 30 2016, 04:59.

Sep 29 2016

Merge pull request #184 from akohlmey/dynamic-groups-for-respa
f7b5afee82a1
·sjplimp / GitHub on Sep 29 2016, 23:51.
remove dead code
a315dcda9b84
·Axel Kohlmeyer on Sep 29 2016, 21:13.
support dynamic groups with run style respa
f6c77c3aba63
·Axel Kohlmeyer on Sep 29 2016, 21:13.
Merge branch 'integration' into new-master
5b2becd09b97
·Axel Kohlmeyer on Sep 29 2016, 16:37.
sync Make.py and fix addforce change with GHub
78a22be93ffd
·sjplimp on Sep 29 2016, 00:36.
Merge pull request #45 from akohlmey/small-bugfixes
596b260f5d48
·sjplimp / GitHub on Sep 29 2016, 00:36.
patch for allowing prd command to work with sorted atoms
446e7e736936
·Steve Plimpton on Sep 29 2016, 00:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15673 f3b2605a-c512-4ea7…
189825489c73
·sjplimp on Sep 29 2016, 00:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15672 f3b2605a-c512-4ea7…
bdd0f665cabf
·sjplimp on Sep 29 2016, 00:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15671 f3b2605a-c512-4ea7…
6897cc803f19
·sjplimp on Sep 29 2016, 00:29.

Sep 28 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15670 f3b2605a-c512-4ea7…
f511c177c694
·sjplimp on Sep 28 2016, 16:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15669 f3b2605a-c512-4ea7…
1ec3987b313f
·sjplimp on Sep 28 2016, 16:36.
correct typo in Make.py
8c1d0031c999
·Axel Kohlmeyer on Sep 28 2016, 00:20.

Sep 27 2016

sync with GH
45e50b46c3c6
·sjplimp on Sep 27 2016, 23:37.
Merge pull request #44 from rbberger/doc-fixes
829d11e88b9b
·sjplimp / GitHub on Sep 27 2016, 23:36.
correct bug and synchronize fix addforce respa level init with other fixes
1adf3858a9bf
·Axel Kohlmeyer on Sep 27 2016, 23:36.
Merge pull request #43 from akohlmey/doc-fixes
96f31d6dade5
·sjplimp / GitHub on Sep 27 2016, 23:35.
enable multi-processor NEB replicas
35705217f4bb
·Steve Plimpton on Sep 27 2016, 23:34.
sync with SVN
9a2f7386731e
·Steve Plimpton on Sep 27 2016, 23:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15666 f3b2605a-c512-4ea7…
f82e0c53b634
·sjplimp on Sep 27 2016, 23:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15665 f3b2605a-c512-4ea7…
1fbddc97d114
·sjplimp on Sep 27 2016, 23:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15664 f3b2605a-c512-4ea7…
1cfa49f03d6f
·sjplimp on Sep 27 2016, 23:28.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15663 f3b2605a-c512-4ea7…
3486b7d503fb
·sjplimp on Sep 27 2016, 23:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15662 f3b2605a-c512-4ea7…
6fedf8d89965
·sjplimp on Sep 27 2016, 23:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7…
56b0856e2feb
·sjplimp on Sep 27 2016, 23:16.
need to ignore new fix cmap sources
f9c204972474
·Axel Kohlmeyer on Sep 27 2016, 23:12.
correctly handle exceptions raised from subprocess module
e1c6b6b7d153
·Axel Kohlmeyer on Sep 27 2016, 23:01.
Put snap before zbl to get more helpful error message
3333e4b47562
·athomps on Sep 27 2016, 19:21.
Merge branch 'balance' into integration
a3a3af691c07
·Steve Plimpton on Sep 27 2016, 18:53.
released version of weighted balancing
f9677e6d7b71
·Steve Plimpton on Sep 27 2016, 18:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15657 f3b2605a-c512-4ea7…
2ae966c26f78
·sjplimp on Sep 27 2016, 18:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15656 f3b2605a-c512-4ea7…
d1b8ffd92409
·sjplimp on Sep 27 2016, 18:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15653 f3b2605a-c512-4ea7…
b66039b8bbca
·sjplimp on Sep 27 2016, 18:43.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15652 f3b2605a-c512-4ea7…
995ecea5ed41
·sjplimp on Sep 27 2016, 18:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15651 f3b2605a-c512-4ea7…
43633180ebe3
·sjplimp on Sep 27 2016, 17:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15650 f3b2605a-c512-4ea7…
b68e9547617c
·sjplimp on Sep 27 2016, 17:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15649 f3b2605a-c512-4ea7…
2b88050a1feb
·sjplimp on Sep 27 2016, 17:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15648 f3b2605a-c512-4ea7…
063307c71ca4
·sjplimp on Sep 27 2016, 17:05.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15647 f3b2605a-c512-4ea7…
f280bd32a669
·sjplimp on Sep 27 2016, 01:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15646 f3b2605a-c512-4ea7…
53eac4431d50
·sjplimp on Sep 27 2016, 01:32.
Add filter which merges preformatted sections
a3277117e250
·Richard Berger on Sep 27 2016, 00:52.
Do not escape underscore inside preformat blocks
67d4c07689a3
·Richard Berger on Sep 27 2016, 00:52.
Fix typo in Section_howto.txt
877a5049332e
·Richard Berger on Sep 27 2016, 00:44.
fix typo
8a951f9d7983
·Axel Kohlmeyer on Sep 27 2016, 00:43.
update load balance weights documentation for fix balance and balance
69a8842ecb81
·Axel Kohlmeyer on Sep 27 2016, 00:33.
correct issue from merge
2af5c75f4269
·Axel Kohlmeyer on Sep 27 2016, 00:32.
Merge branch 'balance2' into weighted-balancing
158599fca211
·Axel Kohlmeyer on Sep 27 2016, 00:25.
correct issues related to the addition of fix cmap
7732548b3c0f
·Axel Kohlmeyer on Sep 27 2016, 00:14.
fix a broken link that slipped through the cracks in the previous cleanup
2c5f6e1a993b
·Axel Kohlmeyer on Sep 27 2016, 00:13.

Sep 26 2016

Fix broken link in Section_packages.txt
d0aa13b5431c
·Richard Berger on Sep 26 2016, 22:53.
Merge branch 'integration' into weighted-balancing
c31b026797cf
·Axel Kohlmeyer on Sep 26 2016, 21:20.
Merge branch 'integration' into balance2
47b52ed2ddf4
·Axel Kohlmeyer on Sep 26 2016, 21:19.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15645 f3b2605a-c512-4ea7…
fb64ae612f94
·sjplimp on Sep 26 2016, 18:23.
Merge remote-tracking branch 'akohlmey/integration' into ipython-update-and…
c87f9aeb9f4e
·Richard Berger on Sep 26 2016, 17:59.
new fix cmap command
b97b9dd66188
·Steve Plimpton on Sep 26 2016, 16:40.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15643 f3b2605a-c512-4ea7…
5769c1018967
·sjplimp on Sep 26 2016, 16:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15642 f3b2605a-c512-4ea7…
7453a4f55f21
·sjplimp on Sep 26 2016, 16:39.

Sep 24 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15640 f3b2605a-c512-4ea7…
50d59454d239
·sjplimp on Sep 24 2016, 01:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15639 f3b2605a-c512-4ea7…
24ff008a0f14
·sjplimp on Sep 24 2016, 01:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15638 f3b2605a-c512-4ea7…
da480bd4d4eb
·sjplimp on Sep 24 2016, 01:00.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15637 f3b2605a-c512-4ea7…
8a6e5ed3ced4
·sjplimp on Sep 24 2016, 00:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15636 f3b2605a-c512-4ea7…
756cac0f60f0
·sjplimp on Sep 24 2016, 00:59.

Sep 23 2016

fix ti/spring
8662662afe69
·sjplimp on Sep 23 2016, 23:14.
Merge pull request #42 from akohlmey/redo-fix-ti-spring-fixes
86d17a578411
·sjplimp / GitHub on Sep 23 2016, 23:12.
sync with GH
f718c544300e
·sjplimp on Sep 23 2016, 23:04.
Merge pull request #41 from akohlmey/doc-fixes
c00cd6192d9c
·sjplimp / GitHub on Sep 23 2016, 22:57.
Merge pull request #40 from akohlmey/eam-fixes-for-scale
fc031c34bddd
·sjplimp / GitHub on Sep 23 2016, 22:56.
Merge pull request #37 from rbberger/library_interface_abort
d730cda2480f
·sjplimp / GitHub on Sep 23 2016, 22:54.
sync with SVN
6f4b7268ded6
·Steve Plimpton on Sep 23 2016, 22:52.

Historylammm-develc07a01c661d6532bdfe5440…

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Oct 4 2016

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History
lammm-develc07a01c661d6532bdfe5440…