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d459c3763d
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whitespace
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2023-03-14 13:53:04 -04:00 |
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04dfda9952
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update MDI LAMMPS-on-LAMMPS examples
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2023-03-14 12:00:20 -04:00 |
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d8d1235773
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update MDI library version to 1.4.16
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2023-03-14 11:59:19 -04:00 |
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691004509a
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standarize use of static methods with MDI, also plugin args
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2022-08-05 16:05:36 -06:00 |
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5904fa954e
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new examples/QM/LATTE dir with examples
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2022-07-27 13:17:18 -06:00 |
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925196a24f
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virial adjustments for MDI stress
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2022-07-27 09:38:23 -06:00 |
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822fae05a2
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more edits
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2022-07-22 17:47:46 -06:00 |
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fc596c03ec
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more docs, less debug
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2022-07-22 14:22:34 -06:00 |
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e34e9aca48
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improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
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2022-06-30 15:45:52 -04:00 |
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d1d51636a7
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fix typo
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2022-06-30 11:19:38 -06:00 |
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8f524cde33
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Merge branch 'fix-mdi-aimd-enhance' of github.com:lammps/lammps into fix-mdi-aimd-enhance
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2022-06-30 11:17:19 -06:00 |
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aebf53679e
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add Python/MDI info the examples/mdi/README
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2022-06-30 11:17:13 -06:00 |
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141d09ab9b
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Merge branch 'develop' into fix-mdi-aimd-enhance
# Conflicts:
# doc/src/fix_mdi_aimd.rst
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2022-06-28 13:38:43 -04:00 |
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7a5410a085
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support for >ELEMENTS MDI command
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2022-06-24 15:09:15 -06:00 |
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db3363649a
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dated example files
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2022-06-17 11:00:59 -06:00 |
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1f35065afc
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change to 9 element stress tensor
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2022-06-16 17:38:57 -06:00 |
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4dbecbba51
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more work on examples
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2022-06-16 16:07:40 -06:00 |
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12d6983c9b
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more example bug fixes
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2022-06-15 17:08:54 -06:00 |
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a5745d925a
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new examples and debugging code changes
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2022-06-14 17:29:01 -06:00 |
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2028c68bec
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remove unused imports
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2022-06-14 10:45:05 -04:00 |
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20827b4105
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sync with new version of MDI library
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2022-04-14 15:00:09 -06:00 |
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5c70f45feb
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updates to use new funcs from Python as well
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2022-04-14 10:49:12 -06:00 |
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bc2b600f09
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changes to use new MDI library functions
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2022-04-13 16:26:48 -06:00 |
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adef9b7747
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add log files to examples/mdi
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2022-04-07 15:13:29 -06:00 |
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fdf59e6a03
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more debugging for plugin library mode
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2022-04-07 09:26:43 -06:00 |
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4bd28cf920
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altering how plugin mode works
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2022-04-06 15:24:02 -06:00 |
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4fadf4c830
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more debugging on plugin mode
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2022-04-04 10:30:12 -06:00 |
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294dcc5f93
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more debugging for plugin mode
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2022-04-01 09:27:48 -06:00 |
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19a6eecfbb
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more debugging for plugin engine mode
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2022-03-31 14:41:38 -06:00 |
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229f0af537
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enable LAMMPS as driver to use plugin engine
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2022-03-31 12:09:05 -06:00 |
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dc668ed0df
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update to README instructions
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2022-03-25 16:11:17 -06:00 |
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55d3edef2f
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doc info in sequence_driver.py
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2022-03-25 16:10:43 -06:00 |
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055fefc542
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finished MDI engine and test script debugging
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2022-03-25 15:07:38 -06:00 |
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42dd772455
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more work on plugin mode
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2022-03-23 13:45:20 -06:00 |
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c4425a1b0e
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debugging plugin mode
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2022-03-23 11:17:51 -06:00 |
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1ee40f8f8f
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change to tests
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2022-03-22 11:11:43 -06:00 |
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194751e800
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add support for full minimizations
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2022-03-22 09:32:31 -06:00 |
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6555c7302d
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debugging for series of calcs
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2022-03-22 08:38:39 -06:00 |
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e12e06198c
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enable long md and min runs
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2022-03-17 17:58:26 -06:00 |
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8d341e0714
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remove EVAL command
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2022-03-15 17:13:15 -06:00 |
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8ba4e7e897
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tweaks to src files, added examples dir
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2022-03-11 09:33:34 -07:00 |
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