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9109b4d89e
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Removed input scripts, data files and ref thermo files that were previously used for debugging, keeping only in.lj
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2024-07-21 09:01:03 -05:00 |
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9676b0cb06
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Merge branch 'upstream' into regression-tests
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2024-07-20 16:46:49 -05:00 |
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85beac7107
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compatibility with Qt-5.12 and Ubuntu 20.04LTS
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2024-07-18 00:16:12 -04:00 |
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93d40f494f
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revise documentation for changes in version 1.6
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2024-07-18 00:06:51 -04:00 |
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11c77b6136
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drop icon since we now have the File menu entry and keyboard shortcut
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2024-07-18 00:06:23 -04:00 |
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1d1bf669f6
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apply clang-format
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2024-07-17 23:18:03 -04:00 |
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7c804f7843
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add feature to image viewer that copies the dump image command line to the clipboard
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2024-07-17 23:16:49 -04:00 |
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c3272297fc
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use LAMMPS-GUI consistenly (instead of LAMMPS GUI)
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2024-07-17 23:01:15 -04:00 |
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f877a6f4ce
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more consistency changes
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2024-07-17 19:13:10 -04:00 |
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470b106d99
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small tweaks for more consistency
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2024-07-17 15:11:17 -04:00 |
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5afde3f0f5
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export to YAML functionality is only available if there is YAML format data
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2024-07-17 04:14:51 -04:00 |
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d277a12e43
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add missing icon file
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2024-07-16 23:44:46 -04:00 |
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2a1447ff03
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extract YAML format thermo data from output window text
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2024-07-16 23:38:18 -04:00 |
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1b9302299a
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implement delete-all-images function with pushbutton in slideshow viewer
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2024-07-16 22:54:38 -04:00 |
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afa44e931b
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Fixed log file name issues, ignored log files that don't give thermo ouput as normally expected
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2024-07-16 14:46:13 -05:00 |
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9730bb4f10
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step LAMMPS GUI version to 1.6.0
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2024-07-16 14:25:41 -04:00 |
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44edc61a00
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Fixed issues with log file names with overlapping patterns (e.g. log.10Jan22.abcfire.* and log.10Jan22.neb.sivac.abcfire.*)
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2024-07-16 13:16:23 -05:00 |
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74780e74ef
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update TODO list with new ideas motivated by tutorial paper
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2024-07-16 07:30:14 -04:00 |
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615c1bb623
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more compact and consistent window titles
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2024-07-16 05:13:04 -04:00 |
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90dee57aae
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try using LJ sigma for particle radius in VDW mode
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2024-07-16 01:40:18 -04:00 |
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3b853adaac
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add lammps_extract_pair_dimension and lammps_extract_pair to library interface
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2024-07-16 01:38:21 -04:00 |
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1b5c42e1b7
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add shortcut button for save buffer
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2024-07-15 18:48:18 -04:00 |
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1fe1aa0683
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lower default update interval to 10ms
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2024-07-15 10:28:22 -04:00 |
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970f518939
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avoid out of range access
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2024-07-15 06:25:03 -04:00 |
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fb9a36c2f4
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do not update the chart window when LAMMPS is not in a minimization or run
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2024-07-13 19:12:46 -04:00 |
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f83b82f04f
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Handled more cases
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2024-07-12 23:59:17 -05:00 |
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e0a0c94c6e
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Prepared for multiprocessing, maybe using separate input lists for different run_tests.py is sufficient
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2024-07-11 00:04:26 -05:00 |
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00f214f323
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Added the --dry-run option to print statistics for the LAMMPS build and examples folder only
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2024-07-10 11:35:23 -05:00 |
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d875c5bb0f
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Updated README
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2024-07-09 09:02:44 -05:00 |
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17b2282a1e
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Merge branch 'upstream' into regression-tests
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2024-07-09 08:24:46 -05:00 |
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a72cffd198
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Changed indentation
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2024-07-09 08:22:37 -05:00 |
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170c12d5df
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Handled error runs where log.lammps is not created (e.g. using more MPI procs than the number of physical CPUs)
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2024-07-08 17:19:57 -05:00 |
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0b3de48ef0
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Added the config file for kokkos testing and enabled logging for the output of the failed runs
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2024-07-08 16:32:45 -05:00 |
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c7d729e3d6
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Allowed to skip a list of input scripts as specified in the config file
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2024-07-08 15:52:49 -05:00 |
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9c8f7854ad
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avoid out-of-bounds string character access during completion
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2024-07-06 00:50:15 -04:00 |
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4746fe74ed
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Allowed to specify tolerances for individual input scripts, overriding the global values
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2024-07-05 09:37:06 -05:00 |
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eeaecb3ed3
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macOS app bundle requires -D BUILD_TOOLS=yes
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2024-07-04 15:13:06 -04:00 |
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cefe76919c
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make more use of auto and thus avoid having to specify the same type twice
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2024-07-04 11:12:40 -04:00 |
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3453f13c2d
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correct capitalization
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2024-06-25 13:33:29 -04:00 |
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6b42545044
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fix errors in fix amoeba/pitorsion doc page
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2024-06-21 07:51:49 -06:00 |
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ef902b03f9
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Merge branch 'develop' into collected-small-changes
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2024-06-19 12:02:56 -04:00 |
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4b0adcc66a
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avoid segfaults when updating charts in simulations with fast thermo output
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2024-06-13 08:34:25 -04:00 |
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567ba1f437
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improve R value for SI units
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2024-06-10 19:37:35 +02:00 |
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575047c278
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Update fep.py
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2024-06-07 14:40:21 +02:00 |
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f5253eb926
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Merge pull request #4174 from akohlmey/atom-map-library-interface
Add support for extracting a few more properties and the Atom::map() function to the library interface
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2024-06-04 13:23:31 -06:00 |
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788428ebf9
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more corrections
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2024-05-29 09:00:54 -04:00 |
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2d7515218c
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improve wording
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2024-05-28 19:55:59 -04:00 |
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475cddfa36
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remore i-PI distribution from tools folder
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2024-05-27 18:49:40 -04:00 |
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75a325751e
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implement support for lammps_map_atom() to plugin loader, Fortran module, swig
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2024-05-25 07:01:28 -04:00 |
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0577e1ff77
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install runtime dlls for LAMMPS library only with -DBUILD_SHARED_LIBS=yes
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2024-05-20 06:08:43 -04:00 |
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