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aaae3da12a
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Update comment
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2020-11-13 17:52:37 -05:00 |
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7500d902da
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Shorten constant names and move to force.h
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2020-11-13 17:15:40 -05:00 |
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f24320d26a
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Introduce enums for energy and virial flags
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2020-11-11 22:09:03 -05:00 |
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c0a101192e
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Merge pull request #2471 from akohlmey/collected-small-changes
Collected small fixes and updates
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2020-11-11 11:20:32 -05:00 |
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2f21ef6322
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Merge pull request #2466 from rbberger/bugfixes
Collection of bugfixes
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2020-11-11 11:19:52 -05:00 |
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2acb0aaedd
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fix typo that has propagated to multiple pair style doc files
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2020-11-10 05:00:56 -05:00 |
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d55eeefc32
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Undo change in library interface breaking compatibility
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2020-11-09 13:47:27 -05:00 |
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6056171b45
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Merge pull request #2451 from akohlmey/update-fmtlib
Update bundled fmtlib to version 7.1.2
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2020-11-09 13:10:37 -05:00 |
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773a31a628
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improve read_dump and rerun documentation. mention that native binary dumps are not supported
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2020-11-06 17:30:08 -05:00 |
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c68829f17d
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update granular pair style example to comply to tighter history fix requirements
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2020-11-06 17:17:18 -05:00 |
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c2b9b6d57b
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fix bug using the wrong flag variable and print warning only if a change was made
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2020-11-06 17:14:48 -05:00 |
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3ea395615a
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update fmtlib version 7.1.1 to 7.1.2
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2020-11-04 10:54:20 -05:00 |
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c24f7acdd0
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Avoid passing invalid pointer during integrator creation
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2020-11-02 11:00:36 -05:00 |
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0e8e93b2a0
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Add space for readability
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2020-11-02 10:59:33 -05:00 |
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e8337fd128
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Safeguard against possible string overflow
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2020-11-02 10:52:59 -05:00 |
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7020418589
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update fmtlib version 7.1.0 to 7.1.1
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2020-11-02 10:31:46 -05:00 |
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b1de97a3cd
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abort with an error if Pair::single() cannot work for granular pair style
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2020-11-01 16:10:16 -05:00 |
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0b51bba75c
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avoid division by zero
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2020-11-01 16:09:30 -05:00 |
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4e147632be
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simplify call to replace_fix()
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2020-11-01 16:08:57 -05:00 |
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6e64ce7228
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add Modify::replace_fix() convenience function
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2020-11-01 16:05:41 -05:00 |
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2dc80e9521
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avoid crash in the case of checking an empty potential file
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2020-11-01 15:19:52 -05:00 |
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4dac7625c5
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error out instead of segfaulting when calling Pair::single() on pair style granular without active history
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2020-11-01 14:53:33 -05:00 |
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66ed16760f
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do not allow access to rigid body properties before they are fully set up
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2020-10-31 11:48:29 -04:00 |
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980fce06de
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pretty
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2020-10-30 13:21:01 -04:00 |
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756e979545
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update DOIs for new stable release. fix URLs.
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2020-10-29 21:38:01 -04:00 |
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584943fc92
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Merge pull request #2458 from akohlmey/next_lammps_version
Step version string for next LAMMPS release
patch_29Oct2020
stable_29Oct2020
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2020-10-28 19:53:36 -04:00 |
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00ef63049a
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Merge pull request #2456 from akohlmey/final-changes-for-stable
Final changes for stable release
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2020-10-28 18:46:51 -04:00 |
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f55c24ff96
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Merge pull request #2455 from stanmoore1/relax_NaN
Add non-numeric pressure check to fix box/relax
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2020-10-28 17:37:42 -04:00 |
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4f9ec11311
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Merge pull request #2448 from akohlmey/fix-read-dump-issues
Fix a couple issues related to read dump
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2020-10-28 17:15:26 -04:00 |
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bf87c0dc56
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add (incomplete) unit test for atom style template
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2020-10-28 15:43:36 -04:00 |
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9f1526c66d
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cannot currently use replicate command with atom style template
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2020-10-28 15:42:50 -04:00 |
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c25ef8edb0
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fix segfault: must not count bonds on atoms that are not in a molecule
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2020-10-28 15:11:19 -04:00 |
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72f4650b52
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Merge pull request #2460 from stanmoore1/kk_bugfix
Kokkos bugfix for pair forward comm
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2020-10-28 12:46:46 -04:00 |
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99c99e86e0
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Kokkos bugfix for pair forward comm
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2020-10-28 09:15:49 -06:00 |
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94462bfb48
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do not add langevin thermostat forces and torques if disabled, e.g. in 2d system.
Note that fix rigid/small does not support the force or torque options and thus
the zeroing has to be done directly when computing the langevin data.
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2020-10-28 10:41:20 -04:00 |
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d2c6c89ccc
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step version string for next LAMMPS release
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2020-10-28 08:09:23 -04:00 |
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94f57d8849
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rephrase paragraph about availability of the manual and add note about browser compatibility
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2020-10-28 04:49:09 -04:00 |
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9a3f935c9b
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do not include polyfill.js anymore
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2020-10-27 20:17:59 -04:00 |
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5dc09ae3c0
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increase timeout, properly handle timeouts, and fix symbol lookup in exception handling
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2020-10-27 17:16:47 -04:00 |
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6f66f5b23b
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Add non-numeric pressure check to fix box/relax
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2020-10-27 13:55:50 -06:00 |
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e38dcb9302
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Merge branch 'master' into fix-read-dump-issues
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2020-10-27 13:06:52 -04:00 |
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5872b05e2f
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Merge pull request #2447 from akohlmey/atom-style-template-fixes
Fix bugs and update implementation of atom style template
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2020-10-27 13:03:05 -04:00 |
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b8e84d0070
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Merge pull request #2442 from ProfessorMiller/master
Create logic in parsing KIM Simulator Models to treat periodic vs. aperiodic simulations differently
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2020-10-27 11:44:20 -04:00 |
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3b267430ac
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Merge pull request #2452 from jrgissing/bond_react-small-docs-updates
Bond/react: docs clarifications
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2020-10-27 11:03:46 -04:00 |
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86f8b566f0
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eliminate TABs
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2020-10-27 00:39:52 -04:00 |
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8976cf0230
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Update data.spce
The masses were assigned wrongly in the data file (although they eventually get overwritten in the in.gcmc.h2o script)
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2020-10-27 00:35:51 -04:00 |
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a3c887accb
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update examples and include restart example, too.
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2020-10-27 00:31:25 -04:00 |
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6af2da7603
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Correct path for icons and .desktop file
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2020-10-26 23:56:55 -04:00 |
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4a853cd838
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Merge branch 'master' into atom-style-template-fixes
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2020-10-26 23:56:48 -04:00 |
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af483ca34f
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small documentation update
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2020-10-26 23:15:43 -04:00 |
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