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Diffusion lammps (lammm-master) Graph

lammps/tools/msi2lmp
lammm-master

History Graph

CommitAuthorDetailsCommitted
31c545fc4f89Axel Kohlmeyer
remove old references and add input files 
Jul 12 2013
eda8e60d1540Axel Kohlmeyer
remove c++ style comments. do not recenter for non-periodic, add a buffer. 
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
23f84861a11cAxel Kohlmeyer
minor formatting improvement 
Jul 12 2013
024a29e6ed8dAxel Kohlmeyer
add set of benzene molecule tests 
Jul 12 2013
6ceff875f44fAxel Kohlmeyer
replace needless use of fprintf with fputs 
Jul 12 2013
d16f8fd229f7Axel Kohlmeyer
made the code for writing dihedrals coeffs more readable. 
Jul 12 2013
f19c7987eeefAxel Kohlmeyer
we need to output cvff style imporpers for class1 not harmonic 
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
245f3d4a1e5cAxel Kohlmeyer
update readme 
Jul 12 2013
4f7adaca2cf1Axel Kohlmeyer
add flag to make recentering optional 
Jul 12 2013
0db8b7e21633Axel Kohlmeyer
clean up box handling by using a separate storage for LAMMPS data shift box to… 
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
1adad55790f7Axel Kohlmeyer
fix longstanding improper/OOP bug in msi2lmp 
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
4d937a0e319aAxel Kohlmeyer
remove support for older versions of LAMMPS 
Jul 10 2013
331054d64fdaAxel Kohlmeyer
correct output for harmonic impropers in class1 force fields 
Jul 1 2013
922ef0ebc0c9Axel Kohlmeyer
revert last change and document the OOB situation. 
Jul 1 2013
70211f4d5363Axel Kohlmeyer
fix clang issue differently (untested) 
Jul 1 2013
66f8daa0c9bbAxel Kohlmeyer
silence warnings detected by clang 
Jul 1 2013
9f2c78ee3e97Axel Kohlmeyer
untabify and remove excess whitespace 
Jul 1 2013
56fac61e2012Axel Kohlmeyer
format cleanup and windows bugfix 
Jul 1 2013
753f665e40f2Axel Kohlmeyer
turn missing force field parameters into errors and implement command line flag… 
Jul 1 2013
805b2ac0b0b6Axel Kohlmeyer
massive cleanup of msi2lmp and improved windows port 
Jun 30 2013
5ff33e434b1bAxel Kohlmeyer
fix compilation error and prototype error with msi2lmp 
Jun 30 2013
b319ae5ae019Axel Kohlmeyer
published COMPASS parameters collected by Paul Saxe 
Jun 22 2013
311d2b0a0c89sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8514 f3b2605a-c512-4ea7… 
Jul 30 2012
cd6cff618686sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6999 f3b2605a-c512-4ea7… 
Sep 23 2011
1ab03c7ee003sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6998 f3b2605a-c512-4ea7… 
Sep 23 2011
458150a9fe81sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6249 f3b2605a-c512-4ea7… 
May 30 2011
670000000751sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1559 f3b2605a-c512-4ea7… 
Mar 1 2008
36268e98147asjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@905 f3b2605a-c512-4ea7… 
Sep 27 2007
60c7f745b9b7sjplimp
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@27 f3b2605a-c512-4ea7… 
Sep 27 2006
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