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lammps/tools/msi2lmp/test
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CommitAuthorDetailsCommitted
f5cf3008dd79Axel Kohlmeyer
added new (fast/small) test example for PCFF with ignore flag set 
Jan 3 2016
1e9a4cc4b808Axel Kohlmeyer
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms 
Oct 31 2015
0aa77408f808sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14219 f3b2605a-c512-4ea7… 
Oct 30 2015
01e0beda67a0sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14218 f3b2605a-c512-4ea7… 
Oct 30 2015
97cd8b401e07Axel Kohlmeyer
update reference data for current version of msi2lmp and LAMMPS 
Oct 24 2015
adfaeadf6376Axel Kohlmeyer
add opls-aa test with decane molecules 
Oct 24 2015
60d5b70bdd0bAxel Kohlmeyer
add test case for larger system names 
Sep 12 2014
3f7d79ab82absjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11605 f3b2605a-c512-4ea7… 
Mar 10 2014
d9b8b60b10bdAxel Kohlmeyer
update data file with pre-style marker versions 
Mar 7 2014
7119cc94b4d6Axel Kohlmeyer
add second test case with triclinic cell 
Mar 7 2014
3ce3bfea5ecdAxel Kohlmeyer
bugfix for triclinic cells 
Mar 7 2014
a886c8450a0fsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10905 f3b2605a-c512-4ea7… 
Oct 30 2013
0f1efa0c79d6sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10904 f3b2605a-c512-4ea7… 
Oct 30 2013
566bfaa0739fAxel Kohlmeyer
delete obsolete test input 
Oct 26 2013
7c2fee933ecaAxel Kohlmeyer
added new test case for class1 and class2 
Oct 8 2013
05dd9fe9fb5dAxel Kohlmeyer
msi2lmp bugfix and cleanup 
Oct 8 2013
2ea115cfc2ecsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10663 f3b2605a-c512-4ea7… 
Aug 23 2013
f143f1a5465dsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7… 
Aug 23 2013
d4c0bcecdc66Axel Kohlmeyer
step version number of data file comparison tool 
Aug 2 2013
60ac646a0ce3Axel Kohlmeyer
rename $BIOSYM_LIBRARY to $MSI2LMP_LIBRARY and biosym_frc_files for frc_files 
Aug 2 2013
7b1a0c4b1f70sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10524 f3b2605a-c512-4ea7… 
Aug 2 2013
0ce4185a7cbdsjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10523 f3b2605a-c512-4ea7… 
Aug 2 2013
e3300dd7b36asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10521 f3b2605a-c512-4ea7… 
Aug 2 2013
dbae00bfce44Axel Kohlmeyer
import and adapt changes from jeff greathouse to support opls-aa 
Aug 2 2013
4746837b5e25sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10317 f3b2605a-c512-4ea7… 
Jul 24 2013
1d95bd961d33sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10287 f3b2605a-c512-4ea7… 
Jul 23 2013
8f9c6b5a0214sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10286 f3b2605a-c512-4ea7… 
Jul 23 2013
9034be4e5e43sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10274 f3b2605a-c512-4ea7… 
Jul 23 2013
8e6777342774Axel Kohlmeyer
add contributed test for triclinic and clayff 
Jul 18 2013
6c44d993b769Axel Kohlmeyer
apply inexact floating point comparison where needed and lower threshold 
Jul 13 2013
19d2d19f2762Axel Kohlmeyer
add name and crank version 
Jul 12 2013
31c545fc4f89Axel Kohlmeyer
remove old references and add input files 
Jul 12 2013
2c0fe147e574Axel Kohlmeyer
finish conversion of original reference inputs to new scheme 
Jul 12 2013
50902731f2ceAxel Kohlmeyer
fix some bug in data file validator 
Jul 12 2013
7872de697b4fAxel Kohlmeyer
added nylon and crambin examples with support for regtester 
Jul 12 2013
fd864ba269daAxel Kohlmeyer
small tweak, test for multi-molecule 
Jul 12 2013
47fd071935ccAxel Kohlmeyer
new test added naphthalene 
Jul 12 2013
1af8f60a4206Axel Kohlmeyer
make script less verbose, but make verbosity easily configurable 
Jul 12 2013
8521abad583aAxel Kohlmeyer
update class2 reference output for ethane after bugfix 
Jul 12 2013
024a29e6ed8dAxel Kohlmeyer
add set of benzene molecule tests 
Jul 12 2013
12c77237fb00Axel Kohlmeyer
update reference data after implementing write_data into class2 impropers 
Jul 12 2013
185666821f53Axel Kohlmeyer
include ethane test for class 1 force field 
Jul 12 2013
0cbd052c81b3Axel Kohlmeyer
support more types of comparison. 
Jul 12 2013
a52044609033Axel Kohlmeyer
update reference data for shifted boxes 
Jul 12 2013
454636a783caAxel Kohlmeyer
add support for dihedrals and impropers and more class2 coeff sections 
Jul 12 2013
af632edbf7fcAxel Kohlmeyer
rename class2 reference files, too 
Jul 12 2013
cf323341576dAxel Kohlmeyer
fix typos 
Jul 11 2013
503bf92a95daAxel Kohlmeyer
split class two tests into two variants 2a and 2b with pcff and compass 
Jul 11 2013
87579249082cAxel Kohlmeyer
update reference data files with corrected versions 
Jul 11 2013
7d9e834df16fAxel Kohlmeyer
update reference data files to corrected versions 
Jul 11 2013
894cd7edb0e7Axel Kohlmeyer
count tests and errors and report both 
Jul 11 2013
4de9ded00908Axel Kohlmeyer
next test example: one hydrogen and one water 
Jul 11 2013
a47b17026742Axel Kohlmeyer
add second test example: water 
Jul 11 2013
583b59c0a1c3Axel Kohlmeyer
add support for angles 
Jul 11 2013
e99ae55b6908Axel Kohlmeyer
add new regression test suite for msi2lmp and one pair of tests 
Jul 11 2013
720663347453sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10210 f3b2605a-c512-4ea7… 
Jul 1 2013
da71a6b97383sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10209 f3b2605a-c512-4ea7… 
Jul 1 2013
60c7f745b9b7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7… 
Sep 27 2006
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