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4337f2c240
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include charmm22 and charmm36 cmap files and include date added signature
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2016-09-30 07:39:12 -04:00 |
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0eeb240730
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whitespace cleanup, fix bug in looking for empty strings, improve read performance and handling of comments
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2016-09-30 07:22:47 -04:00 |
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c88acc9613
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make reader for target geometry file more resilient
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2016-09-29 22:59:46 -04:00 |
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f7b5afee82
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Merge pull request #184 from akohlmey/dynamic-groups-for-respa
Dynamic groups for respa
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2016-09-29 15:51:34 -06:00 |
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a315dcda9b
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remove dead code
(cherry picked from commit 7f0994aac0)
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2016-09-29 15:13:46 -04:00 |
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f6c77c3aba
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support dynamic groups with run style respa
(cherry picked from commit b7baa1680d)
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2016-09-29 15:13:46 -04:00 |
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5b2becd09b
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Merge branch 'integration' into new-master
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2016-09-29 10:37:09 -04:00 |
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78a22be93f
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sync Make.py and fix addforce change with GHub
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15675 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 22:36:54 +00:00 |
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596b260f5d
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Merge pull request #45 from akohlmey/small-bugfixes
Small bugfixes
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2016-09-28 16:36:04 -06:00 |
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446e7e7369
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patch for allowing prd command to work with sorted atoms
patch_29Sep2016
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2016-09-28 16:33:30 -06:00 |
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189825489c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15673 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 22:32:14 +00:00 |
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bdd0f665ca
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15672 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 22:32:12 +00:00 |
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6897cc803f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15671 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 22:29:06 +00:00 |
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f511c177c6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 14:37:45 +00:00 |
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1ec3987b31
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15669 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 14:36:30 +00:00 |
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8c1d0031c9
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correct typo in Make.py
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2016-09-27 18:20:06 -04:00 |
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45e50b46c3
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sync with GH
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15668 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:37:17 +00:00 |
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829d11e88b
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Merge pull request #44 from rbberger/doc-fixes
Some documentation fixes and IPython updates
patch_28Sep2016
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2016-09-27 15:36:10 -06:00 |
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1adf3858a9
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correct bug and synchronize fix addforce respa level init with other fixes
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2016-09-27 17:36:02 -04:00 |
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96f31d6dad
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Merge pull request #43 from akohlmey/doc-fixes
Documentation fixes
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2016-09-27 15:35:41 -06:00 |
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35705217f4
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enable multi-processor NEB replicas
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2016-09-27 15:34:08 -06:00 |
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9a2f738673
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sync with SVN
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2016-09-27 15:32:57 -06:00 |
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f82e0c53b6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15666 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:31:04 +00:00 |
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1fbddc97d1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15665 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:31:02 +00:00 |
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1cfa49f03d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15664 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:28:06 +00:00 |
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3486b7d503
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15663 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:24:10 +00:00 |
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6fedf8d899
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15662 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:18:32 +00:00 |
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56b0856e2f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:16:33 +00:00 |
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f9c2049724
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need to ignore new fix cmap sources
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2016-09-27 17:12:17 -04:00 |
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e1c6b6b7d1
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correctly handle exceptions raised from subprocess module
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2016-09-27 17:01:45 -04:00 |
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3333e4b475
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Put snap before zbl to get more helpful error message
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15660 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 17:21:42 +00:00 |
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a3a3af691c
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Merge branch 'balance' into integration
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2016-09-27 10:53:56 -06:00 |
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f9677e6d7b
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released version of weighted balancing
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2016-09-27 10:52:27 -06:00 |
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2ae966c26f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15657 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 16:49:51 +00:00 |
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d1b8ffd924
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15656 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 16:49:48 +00:00 |
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b66039b8bb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15653 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 16:43:18 +00:00 |
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995ecea5ed
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15652 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 16:02:08 +00:00 |
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43633180eb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15651 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 15:08:34 +00:00 |
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b68e954761
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15650 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 15:06:58 +00:00 |
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2b88050a1f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15649 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 15:06:14 +00:00 |
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063307c71c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15648 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 15:05:29 +00:00 |
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f280bd32a6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-26 23:34:26 +00:00 |
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53eac4431d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15646 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-26 23:32:16 +00:00 |
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a3277117e2
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Add filter which merges preformatted sections
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2016-09-26 18:52:43 -04:00 |
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67d4c07689
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Do not escape underscore inside preformat blocks
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2016-09-26 18:52:31 -04:00 |
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877a504933
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Fix typo in Section_howto.txt
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2016-09-26 18:44:25 -04:00 |
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8a951f9d79
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fix typo
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2016-09-26 18:43:03 -04:00 |
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69a8842ecb
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update load balance weights documentation for fix balance and balance
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2016-09-26 18:33:50 -04:00 |
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2af5c75f42
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correct issue from merge
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2016-09-26 18:32:01 -04:00 |
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158599fca2
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Merge branch 'balance2' into weighted-balancing
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2016-09-26 18:25:36 -04:00 |
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