lammps/toolslammm-master-deprecated
lammps/tools
lammm-master-deprecated
History Graph
History Graph
Commit | Author | Details | Committed | |||
---|---|---|---|---|---|---|
f143f1a5465d | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10662 f3b2605a-c512-4ea7… | Aug 23 2013 | |||
98608c6e434b | Axel Kohlmeyer | use parallel compile throughout and include AtC examples | Aug 13 2013 | |||
ebe6ead34839 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10534 f3b2605a-c512-4ea7… | Aug 5 2013 | |||
9a97db1f954f | Axel Kohlmeyer | build in parallel. add msi2lmp proper readme. | Aug 3 2013 | |||
70aa47a8e237 | Axel Kohlmeyer | adjust for additional README file | Aug 3 2013 | |||
addeed415a25 | Axel Kohlmeyer | Merge remote branch 'lammps-ro/master' into lammps-icms | Aug 3 2013 | |||
c07625e15b3c | Axel Kohlmeyer | fix typo | Aug 2 2013 | |||
d4c0bcecdc66 | Axel Kohlmeyer | step version number of data file comparison tool | Aug 2 2013 | |||
60ac646a0ce3 | Axel Kohlmeyer | rename $BIOSYM_LIBRARY to $MSI2LMP_LIBRARY and biosym_frc_files for frc_files | Aug 2 2013 | |||
7b1a0c4b1f70 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10524 f3b2605a-c512-4ea7… | Aug 2 2013 | |||
0ce4185a7cbd | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10523 f3b2605a-c512-4ea7… | Aug 2 2013 | |||
69d7e0a82341 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10522 f3b2605a-c512-4ea7… | Aug 2 2013 | |||
e3300dd7b36a | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10521 f3b2605a-c512-4ea7… | Aug 2 2013 | |||
431a1b68a2fd | Axel Kohlmeyer | include msi2lmp test examples and data file in common package as example | Aug 2 2013 | |||
dbae00bfce44 | Axel Kohlmeyer | import and adapt changes from jeff greathouse to support opls-aa | Aug 2 2013 | |||
7d838f00b7ca | Axel Kohlmeyer | add likely installation dir for MPICH2 to %PATH | Jul 28 2013 | |||
60e58c44cf1f | Axel Kohlmeyer | Merge remote branch 'lammps-ro/master' into lammps-icms | Jul 26 2013 | |||
6cc90ecca273 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10391 f3b2605a-c512-4ea7… | Jul 26 2013 | |||
d348e525e8ef | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10378 f3b2605a-c512-4ea7… | Jul 26 2013 | |||
fadc25d704ef | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10359 f3b2605a-c512-4ea7… | Jul 25 2013 | |||
9f07d255bf46 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10358 f3b2605a-c512-4ea7… | Jul 25 2013 | |||
4746837b5e25 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10317 f3b2605a-c512-4ea7… | Jul 24 2013 | |||
f6484736ec08 | Axel Kohlmeyer | Merge remote branch 'lammps-ro/master' into lammps-icms | Jul 24 2013 | |||
fd39535f88d7 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10288 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
1d95bd961d33 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10287 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
8f9c6b5a0214 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10286 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
bec0c049d838 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10276 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
268c782771f1 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10275 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
9034be4e5e43 | sjplimp | git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10274 f3b2605a-c512-4ea7… | Jul 23 2013 | |||
619c914ee553 | Axel Kohlmeyer | adjust for change in charmm dihedral style restart format | Jul 22 2013 | |||
f20a3088396f | Axel Kohlmeyer | enable deltarpm metadata generation in repository | Jul 20 2013 | |||
1c5f43a1f25f | Axel Kohlmeyer | next attempt to fix the deltarpm generation | Jul 19 2013 | |||
b4239022c5c1 | Axel Kohlmeyer | add support for building deltarpms | Jul 19 2013 | |||
e8f6cfdc1a78 | Axel Kohlmeyer | update readme | Jul 18 2013 | |||
8e6777342774 | Axel Kohlmeyer | add contributed test for triclinic and clayff | Jul 18 2013 | |||
ff0f7a0659b7 | Axel Kohlmeyer | store mass and charge in double variables to reduce truncation errors | Jul 18 2013 | |||
2e202dc7bfdf | Axel Kohlmeyer | write out coordinates with correct image flags. various cleanups. bugfixes. | Jul 18 2013 | |||
1ce7d8240b2e | Axel Kohlmeyer | handle the case that there may be nothing to symlink to for the "latest" entry | Jul 13 2013 | |||
56f37f264195 | Axel Kohlmeyer | use margin and padding style properties instead of page breaks for formatting | Jul 13 2013 | |||
fbbb5498e3d8 | Axel Kohlmeyer | Merge branch 'lammps-icms' of git://git.icms.temple.edu/lammps-icms into lammps… | Jul 13 2013 | |||
6c44d993b769 | Axel Kohlmeyer | apply inexact floating point comparison where needed and lower threshold | Jul 13 2013 | |||
a2b86fa7de52 | Axel Kohlmeyer | port fix to overzealous deleting bug from rpm sync script | Jul 12 2013 | |||
19d2d19f2762 | Axel Kohlmeyer | add name and crank version | Jul 12 2013 | |||
445566acb191 | Axel Kohlmeyer | add name/email | Jul 12 2013 | |||
31c545fc4f89 | Axel Kohlmeyer | remove old references and add input files | Jul 12 2013 | |||
eda8e60d1540 | Axel Kohlmeyer | remove c++ style comments. do not recenter for non-periodic, add a buffer. | Jul 12 2013 | |||
2c0fe147e574 | Axel Kohlmeyer | finish conversion of original reference inputs to new scheme | Jul 12 2013 | |||
50902731f2ce | Axel Kohlmeyer | fix some bug in data file validator | Jul 12 2013 | |||
7872de697b4f | Axel Kohlmeyer | added nylon and crambin examples with support for regtester | Jul 12 2013 | |||
fd864ba269da | Axel Kohlmeyer | small tweak, test for multi-molecule | Jul 12 2013 | |||
47fd071935cc | Axel Kohlmeyer | new test added naphthalene | Jul 12 2013 | |||
1af8f60a4206 | Axel Kohlmeyer | make script less verbose, but make verbosity easily configurable | Jul 12 2013 | |||
8521abad583a | Axel Kohlmeyer | update class2 reference output for ethane after bugfix | Jul 12 2013 | |||
23f84861a11c | Axel Kohlmeyer | minor formatting improvement | Jul 12 2013 | |||
024a29e6ed8d | Axel Kohlmeyer | add set of benzene molecule tests | Jul 12 2013 | |||
6ceff875f44f | Axel Kohlmeyer | replace needless use of fprintf with fputs | Jul 12 2013 | |||
d16f8fd229f7 | Axel Kohlmeyer | made the code for writing dihedrals coeffs more readable. | Jul 12 2013 | |||
f19c7987eeef | Axel Kohlmeyer | we need to output cvff style imporpers for class1 not harmonic | Jul 12 2013 | |||
12c77237fb00 | Axel Kohlmeyer | update reference data after implementing write_data into class2 impropers | Jul 12 2013 | |||
185666821f53 | Axel Kohlmeyer | include ethane test for class 1 force field | Jul 12 2013 | |||
0cbd052c81b3 | Axel Kohlmeyer | support more types of comparison. | Jul 12 2013 | |||
a52044609033 | Axel Kohlmeyer | update reference data for shifted boxes | Jul 12 2013 | |||
454636a783ca | Axel Kohlmeyer | add support for dihedrals and impropers and more class2 coeff sections | Jul 12 2013 | |||
245f3d4a1e5c | Axel Kohlmeyer | update readme | Jul 12 2013 | |||
4f7adaca2cf1 | Axel Kohlmeyer | add flag to make recentering optional | Jul 12 2013 | |||
0db8b7e21633 | Axel Kohlmeyer | clean up box handling by using a separate storage for LAMMPS data shift box to… | Jul 12 2013 | |||
af632edbf7fc | Axel Kohlmeyer | rename class2 reference files, too | Jul 12 2013 | |||
cf323341576d | Axel Kohlmeyer | fix typos | Jul 11 2013 | |||
503bf92a95da | Axel Kohlmeyer | split class two tests into two variants 2a and 2b with pcff and compass | Jul 11 2013 | |||
1adad55790f7 | Axel Kohlmeyer | fix longstanding improper/OOP bug in msi2lmp | Jul 11 2013 | |||
87579249082c | Axel Kohlmeyer | update reference data files with corrected versions | Jul 11 2013 | |||
7d9e834df16f | Axel Kohlmeyer | update reference data files to corrected versions | Jul 11 2013 | |||
894cd7edb0e7 | Axel Kohlmeyer | count tests and errors and report both | Jul 11 2013 | |||
4de9ded00908 | Axel Kohlmeyer | next test example: one hydrogen and one water | Jul 11 2013 | |||
a47b17026742 | Axel Kohlmeyer | add second test example: water | Jul 11 2013 | |||
583b59c0a1c3 | Axel Kohlmeyer | add support for angles | Jul 11 2013 | |||
e99ae55b6908 | Axel Kohlmeyer | add new regression test suite for msi2lmp and one pair of tests | Jul 11 2013 | |||
4d937a0e319a | Axel Kohlmeyer | remove support for older versions of LAMMPS | Jul 10 2013 | |||
2375bf2da541 | Axel Kohlmeyer | we cannot have hyphens in varible names. ugh. | Jul 9 2013 | |||
90560d223445 | Axel Kohlmeyer | another try to fix this annoying pruning thing. | Jul 9 2013 | |||
62d8484b85ea | Axel Kohlmeyer | differentiate between subpackages when pruning | Jul 9 2013 | |||
8a2c6dbcd5ac | Axel Kohlmeyer | exclude "latest" entries from repomd | Jul 9 2013 | |||
7eb24e316dd6 | Axel Kohlmeyer | include date selection logic from rpm sync script | Jul 9 2013 | |||
010ea8f925b2 | Axel Kohlmeyer | fix typo in sync script | Jul 9 2013 | |||
d7fedb825e1f | Axel Kohlmeyer | fix build issue with msi2lmp potentials | Jul 9 2013 | |||
5984a300898d | Axel Kohlmeyer | improve file delete logic | Jul 9 2013 | |||
15c36924d889 | Axel Kohlmeyer | mention fedora 19 as available repository | Jul 7 2013 | |||
66e3a739323a | Axel Kohlmeyer | update webpage for bundling msi2lmp | Jul 7 2013 | |||
cbd640ab048c | Axel Kohlmeyer | support potential/forcefield environment variables and include msi2lmp | Jul 7 2013 | |||
c1db4de795ce | Axel Kohlmeyer | make location of potential/forcefield files depend on the RPM variables | Jul 7 2013 | |||
d8023fecd5dd | Axel Kohlmeyer | make pruning more verbose | Jul 6 2013 | |||
1075cecaf47c | Axel Kohlmeyer | fix typo | Jul 6 2013 | |||
72318ae605a0 | Axel Kohlmeyer | correct CMAKE toolchain file references | Jul 5 2013 | |||
cd88b73edded | Axel Kohlmeyer | include pruning and symlinking into windows package sync | Jul 5 2013 | |||
3f395044fa55 | Axel Kohlmeyer | fix quoted filename bug | Jul 5 2013 | |||
e44be7e44e95 | Axel Kohlmeyer | do not delete the directory where we collect the packages | Jul 5 2013 | |||
65c114233bf6 | Axel Kohlmeyer | shell script bug fix on conditional | Jul 5 2013 | |||
32fb8c114953 | Axel Kohlmeyer | apply pruning scheme to windows packages. reorganize directories | Jul 5 2013 | |||
eddb08b90a38 | Axel Kohlmeyer | apply bugfixes and let go life with pruning | Jul 5 2013 | |||
105720427be1 | Axel Kohlmeyer | reverse sort order of files | Jul 5 2013 |
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