Diffusion lammps (runner) History

lammps/tools/msi2lmp/test
runner

Jan 3 2016

added new (fast/small) test example for PCFF with ignore flag set
f5cf3008dd79
·Axel Kohlmeyer on Jan 3 2016, 22:21.

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@14219 f3b2605a-c512-4ea7…
0aa77408f808
·sjplimp on Oct 30 2015, 20:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7…
01e0beda67a0
·sjplimp on Oct 30 2015, 20:44.

Oct 24 2015

update reference data for current version of msi2lmp and LAMMPS
97cd8b401e07
·Axel Kohlmeyer on Oct 24 2015, 07:15.
add opls-aa test with decane molecules
adfaeadf6376
·Axel Kohlmeyer on Oct 24 2015, 06:55.

Sep 12 2014

add test case for larger system names
60d5b70bdd0b
·Axel Kohlmeyer on Sep 12 2014, 09:30.

Mar 10 2014

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11605 f3b2605a-c512-4ea7…
3f7d79ab82ab
·sjplimp on Mar 10 2014, 15:24.

Mar 7 2014

update data file with pre-style marker versions
d9b8b60b10bd
·Axel Kohlmeyer on Mar 7 2014, 15:02.
add second test case with triclinic cell
7119cc94b4d6
·Axel Kohlmeyer on Mar 7 2014, 00:08.
bugfix for triclinic cells
3ce3bfea5ecd
·Axel Kohlmeyer on Mar 7 2014, 00:06.

Oct 30 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10905 f3b2605a-c512-4ea7…
a886c8450a0f
·sjplimp on Oct 30 2013, 16:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10904 f3b2605a-c512-4ea7…
0f1efa0c79d6
·sjplimp on Oct 30 2013, 16:39.

Oct 26 2013

delete obsolete test input
566bfaa0739f
·Axel Kohlmeyer on Oct 26 2013, 12:13.

Oct 8 2013

added new test case for class1 and class2
7c2fee933eca
·Axel Kohlmeyer on Oct 8 2013, 18:34.
msi2lmp bugfix and cleanup
05dd9fe9fb5d
·Axel Kohlmeyer on Oct 8 2013, 15:57.

Aug 23 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10663 f3b2605a-c512-4ea7…
2ea115cfc2ec
·sjplimp on Aug 23 2013, 16:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7…
f143f1a5465d
·sjplimp on Aug 23 2013, 16:31.

Aug 2 2013

step version number of data file comparison tool
d4c0bcecdc66
·Axel Kohlmeyer on Aug 2 2013, 19:19.
rename $BIOSYM_LIBRARY to $MSI2LMP_LIBRARY and biosym_frc_files for frc_files
60ac646a0ce3
·Axel Kohlmeyer on Aug 2 2013, 19:17.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10524 f3b2605a-c512-4ea7…
7b1a0c4b1f70
·sjplimp on Aug 2 2013, 17:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10523 f3b2605a-c512-4ea7…
0ce4185a7cbd
·sjplimp on Aug 2 2013, 17:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10521 f3b2605a-c512-4ea7…
e3300dd7b36a
·sjplimp on Aug 2 2013, 17:05.
import and adapt changes from jeff greathouse to support opls-aa
dbae00bfce44
·Axel Kohlmeyer on Aug 2 2013, 13:13.

Jul 24 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10317 f3b2605a-c512-4ea7…
4746837b5e25
·sjplimp on Jul 24 2013, 15:58.

Jul 23 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10287 f3b2605a-c512-4ea7…
1d95bd961d33
·sjplimp on Jul 23 2013, 17:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10286 f3b2605a-c512-4ea7…
8f9c6b5a0214
·sjplimp on Jul 23 2013, 17:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10274 f3b2605a-c512-4ea7…
9034be4e5e43
·sjplimp on Jul 23 2013, 00:49.

Jul 18 2013

add contributed test for triclinic and clayff
8e6777342774
·Axel Kohlmeyer on Jul 18 2013, 22:12.

Jul 13 2013

apply inexact floating point comparison where needed and lower threshold
6c44d993b769
·Axel Kohlmeyer on Jul 13 2013, 13:44.

Jul 12 2013

add name and crank version
19d2d19f2762
·Axel Kohlmeyer on Jul 12 2013, 18:18.
remove old references and add input files
31c545fc4f89
·Axel Kohlmeyer on Jul 12 2013, 17:52.
finish conversion of original reference inputs to new scheme
2c0fe147e574
·Axel Kohlmeyer on Jul 12 2013, 17:49.
fix some bug in data file validator
50902731f2ce
·Axel Kohlmeyer on Jul 12 2013, 17:32.
added nylon and crambin examples with support for regtester
7872de697b4f
·Axel Kohlmeyer on Jul 12 2013, 17:31.
small tweak, test for multi-molecule
fd864ba269da
·Axel Kohlmeyer on Jul 12 2013, 16:09.
new test added naphthalene
47fd071935cc
·Axel Kohlmeyer on Jul 12 2013, 16:09.
make script less verbose, but make verbosity easily configurable
1af8f60a4206
·Axel Kohlmeyer on Jul 12 2013, 15:18.
update class2 reference output for ethane after bugfix
8521abad583a
·Axel Kohlmeyer on Jul 12 2013, 15:18.
add set of benzene molecule tests
024a29e6ed8d
·Axel Kohlmeyer on Jul 12 2013, 15:08.
update reference data after implementing write_data into class2 impropers
12c77237fb00
·Axel Kohlmeyer on Jul 12 2013, 13:44.
include ethane test for class 1 force field
185666821f53
·Axel Kohlmeyer on Jul 12 2013, 11:35.
support more types of comparison.
0cbd052c81b3
·Axel Kohlmeyer on Jul 12 2013, 11:34.
update reference data for shifted boxes
a52044609033
·Axel Kohlmeyer on Jul 12 2013, 09:29.
add support for dihedrals and impropers and more class2 coeff sections
454636a783ca
·Axel Kohlmeyer on Jul 12 2013, 09:28.
rename class2 reference files, too
af632edbf7fc
·Axel Kohlmeyer on Jul 12 2013, 00:06.

Jul 11 2013

fix typos
cf323341576d
·Axel Kohlmeyer on Jul 11 2013, 23:57.
split class two tests into two variants 2a and 2b with pcff and compass
503bf92a95da
·Axel Kohlmeyer on Jul 11 2013, 23:56.
update reference data files with corrected versions
87579249082c
·Axel Kohlmeyer on Jul 11 2013, 21:41.
update reference data files to corrected versions
7d9e834df16f
·Axel Kohlmeyer on Jul 11 2013, 21:34.
count tests and errors and report both
894cd7edb0e7
·Axel Kohlmeyer on Jul 11 2013, 21:05.
next test example: one hydrogen and one water
4de9ded00908
·Axel Kohlmeyer on Jul 11 2013, 20:59.
add second test example: water
a47b17026742
·Axel Kohlmeyer on Jul 11 2013, 20:33.
add support for angles
583b59c0a1c3
·Axel Kohlmeyer on Jul 11 2013, 20:33.
add new regression test suite for msi2lmp and one pair of tests
e99ae55b6908
·Axel Kohlmeyer on Jul 11 2013, 19:47.

Jul 1 2013

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10210 f3b2605a-c512-4ea7…
720663347453
·sjplimp on Jul 1 2013, 15:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10209 f3b2605a-c512-4ea7…
da71a6b97383
·sjplimp on Jul 1 2013, 15:54.

Sep 27 2006

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7…
60c7f745b9b7
·sjplimp on Sep 27 2006, 21:51.