athomps
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c368b5f988
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Added protection against using charges without full_energy
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13538 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-07 23:50:37 +00:00 |
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athomps
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cd4d1ec7da
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Updated the GCMC documentation
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13537 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-07 19:58:36 +00:00 |
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athomps
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8749c91a3c
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Changed algorithm for generating rotation axis
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13536 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-07 18:41:54 +00:00 |
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athomps
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f03b5a8036
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Fixed problem with image flags in attempt_molecule_insertion_full() and cleaned things up a little.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13535 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-07 16:43:21 +00:00 |
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athomps
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217fdbc360
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Added DATE reporting for parameter file
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13534 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 17:08:35 +00:00 |
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sjplimp
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e60ccb6f9a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13533 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:45:58 +00:00 |
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sjplimp
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819276d7bb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13532 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:44:56 +00:00 |
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sjplimp
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0ab61a40ca
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13531 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:44:22 +00:00 |
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sjplimp
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fc933f28ff
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13530 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:35:48 +00:00 |
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sjplimp
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a0163ac956
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13529 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:34:33 +00:00 |
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sjplimp
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1cfff72295
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13528 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:34:14 +00:00 |
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sjplimp
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5aafb05486
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:33:37 +00:00 |
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sjplimp
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da4f029cfb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13526 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:33:23 +00:00 |
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sjplimp
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4155d70748
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13525 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 16:32:04 +00:00 |
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sjplimp
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480fdccae1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13524 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 15:54:38 +00:00 |
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sjplimp
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dd8b6a6a6d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13522 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 14:31:09 +00:00 |
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sjplimp
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5622ae88b4
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13521 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 14:31:06 +00:00 |
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sjplimp
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29557ef393
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 14:10:25 +00:00 |
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sjplimp
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a60a088403
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 14:04:30 +00:00 |
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sjplimp
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6f3946bab5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 14:03:53 +00:00 |
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sjplimp
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9d3ab0f52f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13515 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-06 13:53:07 +00:00 |
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sjplimp
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8db4d80726
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13513 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 23:10:37 +00:00 |
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sjplimp
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ccfea31ae5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13512 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 23:10:34 +00:00 |
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sjplimp
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79e142b2ca
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13511 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 19:09:11 +00:00 |
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sjplimp
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050244f229
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13510 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 14:26:05 +00:00 |
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sjplimp
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38af3b0ffb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13508 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:48:15 +00:00 |
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sjplimp
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5db1b37955
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13507 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:48:12 +00:00 |
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sjplimp
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ade2dca6af
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13506 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:45:28 +00:00 |
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sjplimp
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7579964db7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13505 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:44:28 +00:00 |
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sjplimp
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b3242e1962
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13504 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:44:17 +00:00 |
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sjplimp
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7abe03a595
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13503 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:43:29 +00:00 |
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sjplimp
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90d0dd27d2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13502 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:39:44 +00:00 |
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sjplimp
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65f55e7023
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13501 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-02 00:39:19 +00:00 |
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stamoor
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a67cb06856
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Fixing small Kokkos bug
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13500 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 21:52:07 +00:00 |
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athomps
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2b605e29db
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Describes new QUIP directory structure
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 21:02:16 +00:00 |
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stamoor
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fe0bf706ec
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Small bug fix for Kokkos charmm pair styles
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13498 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 19:56:10 +00:00 |
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stamoor
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afd2f6bde8
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Fixing small bug in run-style verlet split
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13497 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 15:54:23 +00:00 |
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stamoor
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721b312498
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Fixing small bug in Kokkos pair styles with long-range Coulombics
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13496 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-07-01 15:51:02 +00:00 |
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sjplimp
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48445741dd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-26 17:33:25 +00:00 |
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athomps
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12b5742f6c
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Updated to new QUIP directory structure
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13493 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-23 23:18:51 +00:00 |
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sjplimp
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e223ffe74b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13490 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-12 16:58:04 +00:00 |
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sjplimp
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5a723510dc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13489 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-09 15:22:07 +00:00 |
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sjplimp
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9a72a59b69
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13488 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-08 23:55:40 +00:00 |
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sjplimp
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547f570904
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13486 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-06-04 14:32:54 +00:00 |
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sjplimp
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43d738e168
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13484 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-21 19:10:38 +00:00 |
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sjplimp
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9d8ec277cb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13483 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-19 19:13:31 +00:00 |
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athomps
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f110488db0
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Added inside_nonperiodic()
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13482 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-18 21:08:06 +00:00 |
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athomps
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d9be5d7d63
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Switched some inside() checks to inside_nonperiodic() checks
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-18 21:06:56 +00:00 |
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athomps
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b2b721f5fb
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Updated full_energy description
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13480 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-18 16:10:20 +00:00 |
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athomps
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bff094784d
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Added error message to list
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13479 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-05-18 16:04:42 +00:00 |