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f5cf3008dd
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added new (fast/small) test example for PCFF with ignore flag set
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2016-01-03 16:21:34 -05:00 |
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97cd8b401e
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update reference data for current version of msi2lmp and LAMMPS
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2015-10-24 01:15:47 -04:00 |
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adfaeadf63
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add opls-aa test with decane molecules
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2015-10-24 00:55:02 -04:00 |
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60d5b70bdd
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add test case for larger system names
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2014-09-12 03:30:27 -04:00 |
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d9b8b60b10
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update data file with pre-style marker versions
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2014-03-07 15:02:30 +01:00 |
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7119cc94b4
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add second test case with triclinic cell
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2014-03-06 18:08:12 -05:00 |
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3ce3bfea5e
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bugfix for triclinic cells
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2014-03-06 18:06:32 -05:00 |
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7c2fee933e
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added new test case for class1 and class2
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2013-10-08 18:34:35 +02:00 |
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dbae00bfce
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import and adapt changes from jeff greathouse to support opls-aa
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2013-08-02 13:13:01 +02:00 |
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8e67773427
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add contributed test for triclinic and clayff
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2013-07-18 22:12:17 +02:00 |
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2c0fe147e5
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finish conversion of original reference inputs to new scheme
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2013-07-12 17:49:02 +02:00 |
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47fd071935
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new test added naphthalene
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2013-07-12 16:09:19 +02:00 |
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8521abad58
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update class2 reference output for ethane after bugfix
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2013-07-12 15:18:06 +02:00 |
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024a29e6ed
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add set of benzene molecule tests
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2013-07-12 15:08:06 +02:00 |
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12c77237fb
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update reference data after implementing write_data into class2 impropers
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2013-07-12 13:44:37 +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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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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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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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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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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