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e9fed80928
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Merge pull request #202 from akohlmey/doc-formatting-fixes
collected documentation updates and corrections from LAMMPS-ICMS
patch_6Oct2016
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2016-10-06 15:49:44 -06:00 |
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54fc194e5b
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Merge pull request #199 from akohlmey/small-changes
Collected small changes and bugfixes
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2016-10-06 15:49:24 -06:00 |
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b3d2fb91bb
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new fix wall/gran/region command, REBO bug fix, new example log files
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2016-10-06 15:47:41 -06:00 |
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19984c9bd1
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Revert "bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS"
This reverts commit 83bcdb6a50.
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2016-10-06 17:23:10 -04:00 |
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f92618a33b
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Revert "bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)"
This reverts commit 4921dc18a0.
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2016-10-06 17:21:38 -04:00 |
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0b5d71537a
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collected documentation updates and corrections from LAMMPS-ICMS
fixes formatting issues due to tabs, permission issues and
a few typos and badly worded text.
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2016-10-06 15:48:18 -04:00 |
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c213457550
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Merge pull request #197 from giacomofiorin/colvars_2016-10-05
Colvars 2016-10-05
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2016-10-06 13:02:52 -06:00 |
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0f45cd61a5
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Merge pull request #196 from akohlmey/charmm-cmap-updates
Some more cmap-related updates for ch2lmp
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2016-10-06 13:02:27 -06:00 |
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493873fb93
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clean up doc src
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2016-10-06 13:00:46 -06:00 |
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60a031ebac
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Merge branch 'USER-DPD_pair_exp6_rx_mathfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
This closes #201
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2016-10-06 14:28:08 -04:00 |
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27e76a70b9
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Merge branch 'USER-DPD_hybrid_atom_bugfix' of https://github.com/timattox/lammps_USER-DPD into small-changes
This closes #200
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2016-10-06 14:27:27 -04:00 |
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e1e9a5c126
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USER-DPD: math corrections in pair_exp6_rx.cpp (by Jim Larentzos)
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2016-10-06 13:49:47 -04:00 |
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d31121b18c
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USER-DPD: bugfix in unpack_comm_hybrid(); now works with hybrid atom style
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2016-10-06 13:21:27 -04:00 |
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0853cdbe6f
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update reference data files for updated/corrected clayff parameters
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2016-10-06 11:47:08 -04:00 |
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83bcdb6a50
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bugfix for AngleAngle term in CLASS2 impropers by Ivan A. Strelnikov, ICP RAS
this closes #56
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2016-10-06 11:27:18 -04:00 |
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22ce671804
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improved whitespace handling in msi2lmp for force fields and topologies
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2016-10-06 11:16:59 -04:00 |
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4921dc18a0
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bugfix for virial tally for improper style umbrella from Steven Vandenbrande (U Gent)
this closes #182
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2016-10-06 10:47:08 -04:00 |
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d133167bf6
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Merge branch 'master' of https://github.com/albapa/lammps into small-changes
USER-QUIP related improvements from github user albapa. This closes #198
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2016-10-06 09:32:50 -04:00 |
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8ea063378e
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add NETCDF libs (as defined in QUIP) to the linking line if QUIP was built with NETCDF support
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2016-10-06 12:16:25 +01:00 |
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fd16118cbb
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removed dump_modify command
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2016-10-06 12:02:41 +01:00 |
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f9f955d5b5
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update include statement format
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2016-10-05 22:34:44 -04:00 |
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d7d321a512
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some more updates to the README file to reflect the inclusion of the CMAP example and renamed file names
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2016-10-05 18:41:45 -04:00 |
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8809a603fb
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Colvars update: issue a warning that cannot be ignored regarding total forces
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2016-10-05 18:26:21 -04:00 |
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969d3cf4b0
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Colvars update: make ABF check that the colvar isn't using already subtractAppliedForce
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2016-10-05 18:25:40 -04:00 |
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326fdf2cf1
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added 1GB1 example from Robert Latour and update 1AC7 example files
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2016-10-05 18:20:09 -04:00 |
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f32819dd10
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added tweak to write out the command line used for the conversion to the beginning of the LAMMPS input
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2016-10-05 18:13:46 -04:00 |
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c07a01c661
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import updated README file for charmm2lammps.pl with CMAP support
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2016-10-05 18:11:52 -04:00 |
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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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