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8118d8e829
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Merge pull request #2 from akohlmey/colvars-update
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2024-08-06 15:05:06 +02:00 |
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5f86046a92
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document "Inspect Restart" feature
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2024-08-06 06:36:54 -04:00 |
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69ac247088
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generate data file from restart with "pair ij" flag
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2024-08-06 06:18:20 -04:00 |
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543ceaaf89
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when using "write_data" with "noinit" and "pair ij" generate missing pair coeffs by calling Pair::init_one()
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2024-08-06 06:17:44 -04:00 |
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494660700a
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reduce default size of image viewer
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2024-08-06 00:59:23 -04:00 |
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ea3fb32805
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comm info is more distracting than useful
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2024-08-05 23:11:38 -04:00 |
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654fd05f0e
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Merge branch 'develop' into collected-small-fixes
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2024-08-05 22:43:50 -04:00 |
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46c5ff624c
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follow the LAMMPS programming style more closely
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2024-08-05 22:32:55 -04:00 |
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445020359b
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simplify using LAMMPS_NS::utils functions
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2024-08-05 22:13:20 -04:00 |
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e5957ccc19
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recreate example logs with new colvars version
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2024-08-05 22:12:30 -04:00 |
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04eb6c421d
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remove class member "me" and apply clang-format
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2024-08-05 21:47:12 -04:00 |
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a42d632aed
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Merge branch 'develop' into colvars-update
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2024-08-05 21:38:57 -04:00 |
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843e678a78
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Merge pull request #4255 from akohlmey/collected-small-changes
Collected small changes and fixes
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2024-08-05 20:53:15 -04:00 |
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ae39fc5b21
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fix logic bug
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2024-08-05 20:24:38 -04:00 |
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0216692698
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add restart file inspector showing system info, data file, and snapshot image
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2024-08-05 20:04:44 -04:00 |
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7561e05218
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output timestep info as part of the system info
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2024-08-05 19:39:57 -04:00 |
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89debb2141
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add a hidden "noinit" flag to write_dump that works the same as for write_data
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2024-08-05 19:31:21 -04:00 |
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d9e0847c3b
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update read_restart docs about timestep info
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2024-08-05 19:27:36 -04:00 |
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9fa2ffa659
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Merge pull request #4259 from jrgissing/add_some_more_type_label_support,again
Type label support for dump image, movie
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2024-08-05 19:22:55 -04:00 |
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133dee9ac1
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Update Colvars library to version 2024-06-04
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2024-08-06 01:07:43 +02:00 |
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278accd9ea
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Update FixColvars to expand usage of fix_modify commands
See https://github.com/Colvars/colvars/pull/418
Also moving inthash code to a separate file to simplify future refactoring
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2024-08-06 01:05:51 +02:00 |
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72a0992054
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Propagate OpenMP flags to Colvars library
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2024-08-06 00:57:12 +02:00 |
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e599663b2b
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Update dump_image.rst
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2024-08-05 18:11:53 -04:00 |
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54a5d5e605
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improve flatpak building so it sets up the required repo automatically as well
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2024-08-05 14:23:54 -04:00 |
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b094113e7a
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update TODO list
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2024-08-05 08:58:31 -04:00 |
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4b50356aa8
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step LAMMPS-GUI version number
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2024-08-05 08:55:34 -04:00 |
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52416afd95
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remove comment
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2024-08-05 08:55:20 -04:00 |
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f20aa6271c
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also support bcolor, bdiam
(type label support)
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2024-08-04 19:35:02 -04:00 |
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a0f4da37e9
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docs for type label support
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2024-08-04 19:09:18 -04:00 |
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6ecaa7c7ba
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type label support for acolor, adiam
for dump_image, movie
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2024-08-04 19:02:30 -04:00 |
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6e1c2bde4d
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add missing icon file
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2024-08-04 18:49:38 -04:00 |
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66621a99fd
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update docs for LAMMPS-GUI to include recent additions
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2024-08-04 18:48:35 -04:00 |
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fd8a5d3e88
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make default choice of image shininess selectable in preferences
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2024-08-04 18:25:46 -04:00 |
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fbc505c7c6
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add shininess toggle button to image viewer, move buttons to second line on top
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2024-08-04 17:51:34 -04:00 |
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d470919a44
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implement auto-save on run and quit
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2024-08-04 11:27:03 -04:00 |
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1d1b448e18
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update Linux installation docs to describe flatpak installation
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2024-08-04 06:34:07 -04:00 |
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e1275baa99
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update LAMMPS-GUI TODO list
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2024-08-03 23:09:12 -04:00 |
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081169b239
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automatically switch between showing stable, release, latests doc pages
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2024-08-03 14:35:37 -04:00 |
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14b552372d
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update help index table
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2024-08-03 13:38:33 -04:00 |
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92b33b3c07
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export git and LAMMPS version strings through library interface
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2024-08-03 13:33:21 -04:00 |
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7c9703b416
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update LAMMPS-GUI docs for changing the default of "Reformat on 'Enter'"
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2024-08-03 09:16:34 -04:00 |
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950237105d
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remove redundant entry
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2024-08-03 08:58:38 -04:00 |
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c6e03d2aa4
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disable re-indent on return by default
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2024-08-03 08:28:16 -04:00 |
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4dfc15151a
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cap the maximum number of threads used by default at 16
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2024-08-03 08:26:54 -04:00 |
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c60c42cede
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correct order of initializater list
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2024-08-02 23:11:56 -04:00 |
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1096da2d01
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plug memory leaks
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2024-08-02 18:17:14 -04:00 |
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0367f3ed07
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avoid memory leaks from extracting scalar data from fixes
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2024-08-02 18:17:01 -04:00 |
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b41b2c9bfc
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must destroy before allocate to avoid leaking
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2024-08-02 17:44:38 -04:00 |
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d3919be102
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don't leak file handle
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2024-08-02 17:41:13 -04:00 |
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a905c9fd32
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make sure virial array is initialized in the constructor to avoid uninitialized access
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2024-08-02 17:18:09 -04:00 |
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