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9ecbaf0407
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Merge pull request #1732 from wmbrownIntel/doc-gayberne-update
Fixing Gay-Berne "extra" documentation to define epsilon parameters c…
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2019-10-25 13:43:40 -04:00 |
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b7fbb36b81
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one more missing entry to required files
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2019-10-23 12:10:20 -04:00 |
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fad4cecc20
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no need to define link targets that are not pointed to
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2019-10-23 12:10:03 -04:00 |
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22b9cce436
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Update lammps.book
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2019-10-22 20:44:06 +02:00 |
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a8501f922c
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Computing the eigenvalues of the gyration tensor and shape parameters per chunk
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2019-10-22 20:35:54 +02:00 |
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cac57ec7e0
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Move release date ahead by another week to 30 October 2019
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2019-10-22 16:48:39 +02:00 |
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57da9d177f
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step version string for next patch release
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2019-10-21 04:02:08 -04:00 |
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e44402326f
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doc typo
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2019-10-20 13:21:20 -06:00 |
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d429143589
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bond/react: Arrhenius constraint
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2019-10-19 22:15:52 -06:00 |
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30cff3faf3
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Fixing Gay-Berne "extra" documentation to define epsilon parameters consistent with LAMMPS input.
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2019-10-18 03:10:31 -07:00 |
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c578e4e7fc
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Enable COLVARS_LEPTON for make, update build doc for USER-COLVARS
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2019-10-17 22:48:57 -04:00 |
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c6f637f78f
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Merge branch 'master' into user-cgdna
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2019-10-17 18:40:50 +01:00 |
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68dc2a7966
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Added description of quasi-unique base pairing
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2019-10-17 16:06:06 +01:00 |
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68adc56e93
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Merge branch 'master' into fix-compiler-warnings
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2019-10-17 06:03:59 -04:00 |
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e4c77f047f
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document COLVARS_LEPTON flag to CMake configuration
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2019-10-16 16:19:12 -04:00 |
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4e6f83ced2
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Merge pull request #1726 from akohlmey/singularity
Add Singularity definition files suitable for compiling and debugging LAMMPS
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2019-10-16 21:12:22 +02:00 |
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38c819c281
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Update compute_gyration_shape.txt
Addition of a textbook where the computed quantities are presented in more detail
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2019-10-16 20:12:46 +02:00 |
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45e8a41704
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document support for r-RESPA in pair style zero
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2019-10-15 17:34:37 -04:00 |
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f3b2ec80af
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add false positives and correct spelling to have a clean spellcheck run on centos 7
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2019-10-15 16:56:23 +02:00 |
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faf5ded721
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fix formatting and include example for setting compiler flags to enable C++11
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2019-10-15 16:55:51 +02:00 |
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e4bbfc992b
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Singularity definition files for compiling LAMMPS
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2019-10-15 16:22:08 +02:00 |
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29574eaa45
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added "likewise" as suggested by @sjplimp
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2019-10-11 17:19:47 +02:00 |
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da56c7fc66
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document freshly added warnings in header and manual
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2019-10-11 16:47:35 +02:00 |
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6e244bc8dc
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Merge pull request #1631 from jibril-b-coulibaly/patch-2
Bug fixes for pair style granular
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2019-10-09 14:14:48 +02:00 |
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945f903683
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added an examples/UNITS dir
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2019-10-08 18:02:21 -06:00 |
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e77e286d95
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Merge pull request #1707 from charlessievers/lammps_gjf
Lammps gjf small updates
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2019-10-08 23:06:36 +02:00 |
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0e10fbb133
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Merge pull request #1690 from charlessievers/third_order
Added third order, added documentation, took out extraneous lines, ad…
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2019-10-08 21:57:15 +02:00 |
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9b15f4e2dc
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Added the change to langevin gjf documentation
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2019-10-08 12:47:30 -07:00 |
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4f57332a89
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Merge pull request #1706 from TOFarmer/create_bonds_improper
Add single/improper to create_bonds
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2019-10-08 21:40:31 +02:00 |
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ac8f2e431e
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fix a few cut-n-paste issues
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2019-10-08 14:49:20 +02:00 |
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cf11e4be3c
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Added documentation for single/improper
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2019-10-08 11:51:19 +01:00 |
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8c063343a1
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Merge branch 'master' into collected-small-changes
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2019-10-07 18:54:33 +02:00 |
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ed467d8867
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Merge branch 'master' of github.com:alxvov/lammps into OSO
- solved conflict in doc/src/fix_nve_spin.txt
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2019-10-04 08:56:49 -06:00 |
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ed5678d646
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Merge pull request #1673 from charlessievers/lammps_gjf
Lammps fix langevin updates for gjf option
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2019-10-04 10:02:46 +02:00 |
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a102d2343e
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Merge pull request #1692 from julient31/restart-correction
Bug correction in the SPIN package, and fix nve/spin option modification
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2019-10-04 09:55:40 +02:00 |
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afc9627506
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Add files via upload
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2019-10-04 09:52:45 +02:00 |
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747bfa31f2
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apply changes suggested by Andrew Santos
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2019-10-03 18:31:42 +02:00 |
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227a82e19f
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an update to the documentation in doc/src/fix_deposit.txt describing the orientation rx ry rz to restrict random rotation
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2019-10-02 15:47:10 -04:00 |
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bb4dc59803
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fix typo
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2019-09-30 16:33:07 -04:00 |
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6cd460072b
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add docs for dump_modify time yes. consolidate keywords
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2019-09-30 11:01:41 -04:00 |
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fc10817950
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Merge remote-tracking branch 'origin/OSO' into OSO
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2019-09-30 14:55:45 +00:00 |
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14933958f7
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change units
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2019-09-30 14:55:33 +00:00 |
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23040a98f8
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adds an angle constraint option for reacting molecules
also, previously, reaction templates had to contain more than two atoms
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2019-09-28 23:10:34 -06:00 |
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214850088b
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add NWChem wrapper to client/server mode for AIMD
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2019-09-27 15:28:48 -06:00 |
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5927f056c5
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Removed redundant and out of scope gjf info from fix_langevin.txt
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2019-09-25 17:22:15 -07:00 |
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b771225f3d
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Edit gjf option syntax within fix_langevin.txt
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2019-09-25 17:19:27 -07:00 |
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a605fa867d
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Add files via upload
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2019-09-25 22:11:18 +02:00 |
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107369518e
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replace non-ASCII characters with their ASCII equivalents
# Conflicts:
# doc/src/fix_wall_stochastic.txt
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2019-09-25 13:36:18 -04:00 |
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a6a78208aa
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Commit3 JT 092419
- modified other doc files
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2019-09-24 16:01:37 -06:00 |
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a0974bc09d
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Commit JT 092419
- changed the nve/spin lattice option
- from (yes/no) to (moving/frozen)
- changed the doc and all examples
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2019-09-24 15:58:22 -06:00 |
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