36723853c9
Merge branch 'develop' into BPM
2022-04-11 12:18:34 -04:00
674d2a6788
Merge branch 'develop' into remove-message-package
2022-04-09 00:25:11 -04:00
8b53ff9383
Merge pull request #2921 from lammps/mdi-expand
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Enhance MDI support in LAMMPS in its MDI package
2022-04-09 00:18:50 -04:00
22122092e4
Merge pull request #3206 from akohlmey/add-kimplugin
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Add kimplugin source and CMake based build support
2022-04-08 23:09:13 -04:00
d0d4bbf5ae
Merge pull request #3196 from akohlmey/avoid-bigint-format-scanf
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Refactor code to avoid XXXINT_FORMAT defines and xxscanf() function calls
2022-04-08 21:24:57 -04:00
093667799d
Merge branch 'develop' into mdi-expand
2022-04-08 20:58:53 -04:00
8cdce34b27
Merge branch 'develop' into dump-style-yaml
2022-04-08 18:42:28 -04:00
530d8c007d
minor tweak
2022-04-08 18:09:10 -04:00
fbc55937fe
Merge pull request #3198 from bathmatt/pair-dpd
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DPD-BASIC kokkosification
2022-04-08 17:48:28 -04:00
dff3bc5656
Merge branch 'develop' into avoid-bigint-format-scanf
2022-04-08 17:39:25 -04:00
fc24cf15ce
Merge pull request #3197 from akohlmey/custom-thermo-headers
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add support for custom header keywords with thermo output and dump styles
2022-04-08 17:29:35 -04:00
ef7c6a580e
simplify
2022-04-08 16:51:52 -04:00
a7ccb16aa8
Merge pull request #3192 from davidfir3/fep_ta
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New feature compute fep/ta
2022-04-08 16:27:12 -04:00
792ae5dae5
remove src/MESSAGE package and supporting dirs and doc pages
2022-04-07 15:44:48 -06:00
adef9b7747
add log files to examples/mdi
2022-04-07 15:13:29 -06:00
9b969648d5
add kimplugin source and CMake based build support
2022-04-07 12:51:06 -04:00
fdf59e6a03
more debugging for plugin library mode
2022-04-07 09:26:43 -06:00
3970942028
add test for yaml dump style
2022-04-07 02:44:17 -04:00
0e8e1171c6
add unit test for yaml style thermo output and updated logfile class
2022-04-07 02:07:05 -04:00
98b908387f
add unit test for yaml style thermo output and updated logfile class
2022-04-07 02:05:47 -04:00
4bd28cf920
altering how plugin mode works
2022-04-06 15:24:02 -06:00
f89a08985e
update DPD-BASIC package examples
2022-04-05 21:50:36 -04:00
4fadf4c830
more debugging on plugin mode
2022-04-04 10:30:12 -06:00
294dcc5f93
more debugging for plugin mode
2022-04-01 09:27:48 -06:00
19a6eecfbb
more debugging for plugin engine mode
2022-03-31 14:41:38 -06:00
229f0af537
enable LAMMPS as driver to use plugin engine
2022-03-31 12:09:05 -06:00
33b6466611
add minimal fix tmd example
2022-03-31 07:31:43 -04:00
acd9c7950e
update doc and example
2022-03-31 12:25:10 +08:00
dc668ed0df
update to README instructions
2022-03-25 16:11:17 -06:00
55d3edef2f
doc info in sequence_driver.py
2022-03-25 16:10:43 -06:00
055fefc542
finished MDI engine and test script debugging
2022-03-25 15:07:38 -06:00
4278ff8205
update threebody example
2022-03-24 07:32:30 -04:00
92a968a8a9
Resolving merge conflicts
2022-03-23 14:28:27 -06:00
42dd772455
more work on plugin mode
2022-03-23 13:45:20 -06:00
9417e41676
Rename sphere/bpm, remove bond instance, add smooth option
2022-03-23 11:41:27 -06:00
c4425a1b0e
debugging plugin mode
2022-03-23 11:17:51 -06:00
9d500280c9
more tweaks for extep potential file
2022-03-22 22:21:23 -04:00
8ef9eae60a
update potential file parser in pair style extep
2022-03-22 21:43:26 -04:00
080662683d
use tokenizer to read neb initial replica files
2022-03-22 20:54:42 -04:00
1ee40f8f8f
change to tests
2022-03-22 11:11:43 -06:00
194751e800
add support for full minimizations
2022-03-22 09:32:31 -06:00
eb44b6b1fa
Merge branch 'develop' into mdi-expand
2022-03-22 08:39:24 -06:00
6555c7302d
debugging for series of calcs
2022-03-22 08:38:39 -06:00
550ae15dff
proper handle partial initialization from infile
2022-03-20 21:12:35 -04:00
adf4a23f58
refactor and apply clang-format
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- replace file reader code using TextFileReader and ValueTokenizer
- replace traversing list of fixes with accessor functions
- enable and apply clang-format
- add examples for reading rigid bodies from file
2022-03-20 15:28:31 -04:00
a7fce6dc39
add harmonic/cut to python example folder. small tweaks to docs and examples
2022-03-18 17:58:30 -04:00
bc8998c997
correct toycar input example
2022-03-18 06:02:38 -04:00
e12e06198c
enable long md and min runs
2022-03-17 17:58:26 -06:00
fb8074d294
renormalize line endings. add .gitattributes to configure them explicitly
2022-03-17 18:21:31 -04:00
8d341e0714
remove EVAL command
2022-03-15 17:13:15 -06:00
