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02bfa898ee
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adjustments to balancing weights and factors, also XOR op for formulas, if, dump_modify thresh
patch_5Oct2016
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2016-10-05 15:46:20 -06:00 |
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030df745bc
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Merge pull request #193 from akohlmey/eam-bugfix
bugfix for eam/alloy/omp and eam/fs/omp
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2016-10-05 10:54:36 -06:00 |
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6a97211932
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Merge pull request #192 from rbberger/python-interface-bugfix
Revert type checking commit from July
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2016-10-05 10:54:08 -06:00 |
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c46be7db62
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changes to imbalance weight factors
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2016-10-05 10:33:39 -06:00 |
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4381db846b
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correct the bug discovered by stan due to uninitialized scale factors for eam/alloy/omp and eam/fs/omp
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2016-10-04 14:33:26 -04:00 |
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e2caf5c105
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Fix code path which allows passing a C++ ptr to PyLammps
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2016-10-04 13:57:21 -04:00 |
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11c2892e54
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Merge branch 'restrict-weights-and-weight-factors' of https://github.com/akohlmey/lammps
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2016-10-04 09:49:09 -06:00 |
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91be47a0d0
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Revert type checking commit from July
0aebb2eabe
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2016-10-04 11:43:12 -04:00 |
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ab92529b19
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Merge pull request #191 from akohlmey/updated-charmm2lammps
Updated charmm2lammps
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2016-10-03 17:59:21 -06:00 |
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e079362776
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Merge pull request #190 from akohlmey/small-bufixes-and-enhancements
Small bufixes and enhancements
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2016-10-03 17:58:36 -06:00 |
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c3ff8812b3
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added XOR operator to variable command
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2016-10-03 17:57:33 -06:00 |
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03766dbda7
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apply bugfix for MEAM provided by Wolfgang Verestek on lammps-users
this closes lammps/#188
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2016-10-03 16:28:59 -04:00 |
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6e719f2d94
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remove trailing whitespace
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2016-10-03 07:07:28 -04:00 |
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45d2cc2895
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permission update for ch2lmp tool folder
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2016-10-03 07:03:42 -04:00 |
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690f91300b
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rebuild charmm2lammps example output files with updated tools
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2016-10-03 06:58:51 -04:00 |
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3b94627dfe
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properly handle -nohints flag, make -cmap flag take version as option. step version number
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2016-10-03 06:52:30 -04:00 |
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c2e11dffa2
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import updated charmm2lammps.pl script from Rober Latour
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2016-10-02 20:33:20 -04:00 |
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1985db4fb1
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correct designation of meam supporting USER-OMP and meam/spline not
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2016-10-01 23:05:05 -04:00 |
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a3e05a2bac
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permission cleanup
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2016-10-01 06:34:45 -04:00 |
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035279de87
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correct logic bug in bufix for fix tmd
(cherry picked from commit 267c1ec957)
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2016-10-01 06:26:52 -04:00 |
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e2c7acabac
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Merge pull request #187 from akohlmey/colvars-update-2016-09-30
update colvars library to version 2016-09-30
patch_30Sep2016
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2016-09-30 09:21:00 -06:00 |
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91edee2530
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Merge pull request #186 from akohlmey/small-bugfixes
Collected small bugfixes and enhancements
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2016-09-30 09:20:25 -06:00 |
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b9d0f96a19
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change purge target in Makefile, also fixed one issue with Make.py
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2016-09-30 09:17:55 -06:00 |
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d45e333f7c
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restrict choice of weight factors and guarantee that weights are >= 0.001
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2016-09-30 11:11:32 -04:00 |
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5bb85b482d
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remove unused variable
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2016-09-30 09:38:50 -04:00 |
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d4b074d85b
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enable dynamic groups for fix dt/reset
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2016-09-30 09:09:44 -04:00 |
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6d200061ca
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update colvars library to version 2016-09-30
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2016-09-30 08:15:44 -04:00 |
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cb7bd2799e
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flag header as C++ to emacs
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2016-09-30 07:39:45 -04:00 |
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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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