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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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a4892da145
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Merge branch 'upstream' into regression-tests
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2024-05-01 11:18:51 +05:45 |
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7d5931def3
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Added example folders tested
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2024-02-23 08:16:55 -06:00 |
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835b65b644
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Merge branch 'develop' into general-triclinic
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2024-02-21 14:53:32 -07:00 |
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9c7b169003
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Renamed the log files under examples/bpm
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2024-02-12 19:43:05 -06:00 |
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a2ae9dce64
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apply clang-tidy fixes
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2024-02-09 06:29:08 -05:00 |
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e7f0f9be5a
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Added another example of a config file
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2024-02-08 11:37:49 -06:00 |
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a1f38b9a75
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Captured output of the test run, reported if the run failed (e.g. missing packages)
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2024-02-08 11:29:26 -06:00 |
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f141543659
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Looped over all the runs in an input script, made more descriptive output
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2024-02-08 11:12:54 -06:00 |
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244c72afd9
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Counted the total num checks per test
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2024-02-07 15:42:15 -06:00 |
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051167a14c
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Supported JUnit XML output
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2024-02-07 15:20:55 -06:00 |
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ace87d2bb8
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Only printed out all the quantities being checked with verbose on
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2024-02-01 17:21:30 -06:00 |
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621a4e406f
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Handled exception with the yaml load
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2024-02-01 15:22:46 -06:00 |
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911227a981
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Cleaned up and expanded the set of examples being tested
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2024-01-31 14:47:11 -06:00 |
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b1688d4287
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Merge branch 'upstream' into regression-tests
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2024-01-31 13:48:49 -06:00 |
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829708bd71
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Allowed to specify example folders from arguments
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2024-01-31 13:46:34 -06:00 |
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e9dc5bafff
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Improved failed test info
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2024-01-31 13:06:04 -06:00 |
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cfe6afe665
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Used the absolute path for the lammps binary, no need for symbolic links
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2024-01-31 11:03:23 -06:00 |
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91d292fb7c
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Tested with more example subfolders
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2024-01-30 17:08:24 -06:00 |
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293e930cb0
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Expanded the tests for more subfolders, need to check if there is an existing log file with matching nprocs
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2024-01-30 14:01:43 -06:00 |
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c0fc4c8908
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Cleaned up and tested with micelle and melt under examples
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2024-01-30 13:07:57 -06:00 |
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