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0e58c1b299
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fix issues with restoring box-shifted coords
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2020-02-28 12:55:27 -07:00 |
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aaed572b01
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Merge branch 'fix_numerical_differentiation' of github.com:charlessievers/lammps into charlie
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2020-02-28 12:53:28 -07:00 |
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cdb4275ced
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fix issue with restoring box-shifted atom coords
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2020-02-28 12:53:04 -07:00 |
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e6c9efe6bf
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convert lists to tables for more compact presentation
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2020-02-28 18:52:13 +01:00 |
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f02b2485fa
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tweak command overview table width so it is readable in PDF
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2020-02-28 18:51:52 +01:00 |
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71c11c32e3
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replace more raw html code and add syntax highlighting
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2020-02-28 18:00:43 +01:00 |
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19d334908b
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replace raw html with embedded math expressions and fix related issues
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2020-02-28 17:39:57 +01:00 |
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7be004512f
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Update Colvars to version 2020-02-27
This update contains several small new features or usability improvements.
Descriptions and authorship information can be accessed from the pull
requests listed below.
Allow setting sigma parameter directly for metadynamics
https://github.com/Colvars/colvars/pull/325
Remove default values for lowerWall and upperWall legacy keywords
https://github.com/Colvars/colvars/pull/324
biasActualColvar option to bypass extended-Lagragian for a bias
https://github.com/Colvars/colvars/pull/321
Flexible restart-reading
https://github.com/Colvars/colvars/pull/320
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2020-02-27 19:55:31 -05:00 |
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03985454ed
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some more formatting and math conversion improvements
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2020-02-27 18:18:49 -05:00 |
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fbee5966f6
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added cstring back to includes
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2020-02-27 14:42:31 -07:00 |
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7a720ee9cf
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removed cstring from includes and fixed style warnings
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2020-02-27 13:54:29 -07:00 |
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d242051c8e
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Merge pull request #1898 from akohlmey/next_lammps_version
Update version info for next release candidate
patch_27Feb2020
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2020-02-27 14:38:08 -05:00 |
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10fa9aa074
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added cstring to includes
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2020-02-27 11:37:02 -07:00 |
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35f4a62566
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Change final displace atom to reset atom to save on memory and computation
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2020-02-27 11:31:33 -07:00 |
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6e7e365981
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Merge pull request #1888 from lammps/release-preparation
Documentation and Build script and Info updates for stable release
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2020-02-27 13:23:08 -05:00 |
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236535f61b
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fixed include, fixed numdiff forces getting called before initialization
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2020-02-27 10:48:46 -07:00 |
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3c277409c2
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switch parsed-literal to code-block in Howto files where applicable
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2020-02-27 12:45:14 -05:00 |
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669a49e994
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Merge pull request #1908 from stanmoore1/kk_finalize
Finalize Kokkos on error exit
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2020-02-27 12:05:17 -05:00 |
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67bfda532f
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mods to fix numdiff
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2020-02-27 09:52:23 -07:00 |
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06ede499c1
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use only the LAMMPS logo in the navigation bar
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2020-02-27 11:36:00 -05:00 |
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eb8531062c
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Merge branch 'doc-updates' of github.com:rbberger/lammps into release-preparation
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2020-02-27 11:26:15 -05:00 |
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25ec8d36a8
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Final batch of index cleanup and code-blocks
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2020-02-27 11:08:04 -05:00 |
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704207f3c8
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Finalize Kokkos on error exit
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2020-02-27 08:51:02 -07:00 |
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d89db2ac2a
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files generated by the in.slater example script
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2020-02-27 16:03:07 +01:00 |
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7849de15b0
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Create in.slater
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2020-02-27 16:01:38 +01:00 |
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2d2cb46dc0
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move release date
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2020-02-27 08:58:09 +01:00 |
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1bb38ed09b
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Merge commit 'refs/pull/1903/head' of github.com:lammps/lammps into release-preparation
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2020-02-27 01:15:17 -05:00 |
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fe1ac99ae7
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bond/react: docs tweak
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2020-02-26 20:08:58 -07:00 |
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c31917186e
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Tweak error message
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2020-02-26 14:34:42 -07:00 |
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9ef5949798
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Second batch of index cleanup and code-blocks
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2020-02-26 16:31:05 -05:00 |
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eb80fd3031
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Add method to copy Kokkos neighbor list to CPU list
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2020-02-26 14:26:46 -07:00 |
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3563d2f10d
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remove references to html-offline and only produce the offline viewable html manual
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2020-02-26 16:01:03 -05:00 |
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7bd3215226
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Merge pull request #1894 from stanmoore1/kk_snap_chunk
Make Kokkos pair SNAP chunksize variable user-settable
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2020-02-26 15:27:37 -05:00 |
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ba560bc99e
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Merge pull request #1905 from akohlmey/compute-pair-neigh-request
Correct compute entropy/atom to work with "avg" flag enabled
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2020-02-26 14:23:57 -05:00 |
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275626a1de
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re-enable perpertual neighborlist for compute entropy/atom if avg flag is used only
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2020-02-26 13:57:11 -05:00 |
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49b07a2360
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Keep original chunksize value set by user in case atom count changes
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2020-02-26 09:42:59 -07:00 |
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a828facbd8
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Merge pull request #1900 from akohlmey/couple-lammps-plugin
Example for loading LAMMPS as a plugin from a shared library
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2020-02-26 10:40:24 -05:00 |
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37e6fd1bae
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Merge pull request #1901 from stanmoore1/compea_neigh
Change compute entropy/atom to use occasional neigh list
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2020-02-26 10:39:37 -05:00 |
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de9691a751
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Update README
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2020-02-26 14:06:38 +01:00 |
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04e48999b2
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Delete pair_coul_slater_cut.h
move this file to USER-MISC
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2020-02-26 14:04:12 +01:00 |
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895f7aa46d
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Delete pair_coul_slater_cut.cpp
move this file to USER-MISC
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2020-02-26 14:03:43 +01:00 |
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5be0f1525a
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source files for pair coul/slater
Source files for long- and short-range coulombic interactions which are smeared with an exponential function (slater-type of smearing)
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2020-02-26 14:02:53 +01:00 |
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dcb83d41af
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Merge pull request #1899 from agiliopadua/thole
Added safeguard to thole pair styles
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2020-02-26 07:44:04 -05:00 |
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e766518062
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Merge pull request #1896 from pmla/user-ptm-group-fix
Apply compute group correctly for compute ptm/atom
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2020-02-26 07:28:01 -05:00 |
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f81b963a8a
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more strict argument checking and initializing output data to zero
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2020-02-26 13:12:39 +01:00 |
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c92378eaca
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add explanation of use of group2 and document effect of compute group
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2020-02-26 13:12:14 +01:00 |
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526c9a548f
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need to set single_enable to 0 after single() was removed
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2020-02-26 12:58:10 +01:00 |
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91c31da576
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remove trailing whitespace
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2020-02-26 12:52:21 +01:00 |
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49873f765c
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Added comment to credit myself
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2020-02-25 16:53:04 -07:00 |
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f18f2537e6
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Updated error/warnings section
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2020-02-25 16:35:54 -07:00 |
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