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185666821f
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include ethane test for class 1 force field
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2013-07-12 11:35:00 +02:00 |
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0cbd052c81
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support more types of comparison.
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2013-07-12 11:34:40 +02:00 |
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a520446090
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update reference data for shifted boxes
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2013-07-12 09:29:45 +02:00 |
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454636a783
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add support for dihedrals and impropers and more class2 coeff sections
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2013-07-12 09:28:57 +02:00 |
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245f3d4a1e
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update readme
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2013-07-12 08:32:32 +02:00 |
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4f7adaca2c
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add flag to make recentering optional
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2013-07-12 07:33:22 +02:00 |
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0db8b7e216
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clean up box handling by using a separate storage for LAMMPS data
shift box to be around the geometric center of the coordinates
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2013-07-12 01:07:38 +02:00 |
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af632edbf7
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rename class2 reference files, too
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2013-07-12 00:06:15 +02:00 |
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cf32334157
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fix typos
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2013-07-11 23:57:49 +02:00 |
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503bf92a95
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split class two tests into two variants 2a and 2b with pcff and compass
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2013-07-11 23:56:21 +02:00 |
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1adad55790
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fix longstanding improper/OOP bug in msi2lmp
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2013-07-11 23:53:23 +02:00 |
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8757924908
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update reference data files with corrected versions
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2013-07-11 21:41:24 +02:00 |
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7d9e834df1
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update reference data files to corrected versions
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2013-07-11 21:34:07 +02:00 |
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894cd7edb0
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count tests and errors and report both
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2013-07-11 21:05:42 +02:00 |
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4de9ded009
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next test example: one hydrogen and one water
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2013-07-11 20:59:48 +02:00 |
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a47b170267
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add second test example: water
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2013-07-11 20:33:50 +02:00 |
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583b59c0a1
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add support for angles
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2013-07-11 20:33:01 +02:00 |
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e99ae55b69
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add new regression test suite for msi2lmp and one pair of tests
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2013-07-11 19:47:50 +02:00 |
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4d937a0e31
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remove support for older versions of LAMMPS
|
2013-07-10 14:31:57 +02:00 |
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2375bf2da5
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we cannot have hyphens in varible names. ugh.
|
2013-07-09 16:15:10 +02:00 |
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90560d2234
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another try to fix this annoying pruning thing.
|
2013-07-09 16:00:59 +02:00 |
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62d8484b85
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differentiate between subpackages when pruning
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2013-07-09 15:53:08 +02:00 |
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8a2c6dbcd5
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exclude "latest" entries from repomd
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2013-07-09 14:50:19 +02:00 |
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7eb24e316d
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include date selection logic from rpm sync script
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2013-07-09 14:32:53 +02:00 |
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010ea8f925
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fix typo in sync script
|
2013-07-09 14:31:49 +02:00 |
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d7fedb825e
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fix build issue with msi2lmp potentials
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2013-07-09 13:47:29 +02:00 |
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5984a30089
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improve file delete logic
|
2013-07-09 13:41:58 +02:00 |
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15c36924d8
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mention fedora 19 as available repository
|
2013-07-07 21:25:27 +02:00 |
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66e3a73932
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update webpage for bundling msi2lmp
|
2013-07-07 15:20:14 +02:00 |
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cbd640ab04
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support potential/forcefield environment variables and include msi2lmp
|
2013-07-07 15:16:02 +02:00 |
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c1db4de795
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make location of potential/forcefield files depend on the RPM variables
|
2013-07-07 15:04:36 +02:00 |
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d8023fecd5
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make pruning more verbose
|
2013-07-06 20:22:35 +02:00 |
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1075cecaf4
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fix typo
|
2013-07-06 14:31:35 +02:00 |
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72318ae605
|
correct CMAKE toolchain file references
|
2013-07-05 22:43:59 +02:00 |
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cd88b73edd
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include pruning and symlinking into windows package sync
|
2013-07-05 17:11:19 +02:00 |
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3f395044fa
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fix quoted filename bug
|
2013-07-05 16:18:42 +02:00 |
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e44be7e44e
|
do not delete the directory where we collect the packages
|
2013-07-05 15:00:58 +02:00 |
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65c114233b
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shell script bug fix on conditional
|
2013-07-05 14:49:48 +02:00 |
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32fb8c1149
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apply pruning scheme to windows packages. reorganize directories
|
2013-07-05 14:49:34 +02:00 |
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eddb08b90a
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apply bugfixes and let go life with pruning
|
2013-07-05 14:15:51 +02:00 |
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105720427b
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reverse sort order of files
|
2013-07-05 14:15:08 +02:00 |
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cca11fcc5a
|
add option to prune repo before syncing
|
2013-07-05 14:01:57 +02:00 |
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cd40d6402b
|
update the webpage with more detailed instructions for using MPICH.
|
2013-07-04 21:08:41 +02:00 |
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a63d3d0f8e
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compile rpms with high-resolution timer support
|
2013-07-04 18:37:07 +02:00 |
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1348235de6
|
use correct path separator for internet shortcuts.
|
2013-07-03 20:46:53 +02:00 |
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cd5b58dec7
|
more tweaks to the windows binary webpage
|
2013-07-03 20:20:52 +02:00 |
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98abbb7043
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we build only two kinds of packages now, that contain the serial and the mpi executable each.
|
2013-07-03 19:47:46 +02:00 |
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331054d64f
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correct output for harmonic impropers in class1 force fields
|
2013-07-01 13:58:55 +02:00 |
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300956cb8e
|
need to include htmldoc script file
|
2013-07-01 11:07:33 +02:00 |
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530252ae46
|
include rebuilding documentation into build process
|
2013-07-01 10:42:17 +02:00 |
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