ef7c6a580e
simplify
2022-04-08 16:51:52 -04:00
a7ccb16aa8
Merge pull request #3192 from davidfir3/fep_ta
...
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
65be564cd6
Review akohlmey
2022-04-05 15:35:04 +00:00
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
7ec3017b85
recreate data files for water examples
2022-03-31 15:17:08 -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
d104070066
add option for dynamics to in.ubiquitin
2022-03-30 17:15:18 -06:00
841931b92b
fleshing out bitorsion fix
2022-03-29 14:09:17 -06:00
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
8e9b508c88
Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
2022-03-25 16:01:35 +01:00
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
6f2c09c187
Merge branch 'develop' of github.com:lammps/lammps into Elastic_stress
2022-03-21 10:46:53 +01:00
550ae15dff
proper handle partial initialization from infile
2022-03-20 21:12:35 -04:00
adf4a23f58
refactor and apply clang-format
...
- 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
ab82590437
change name of 2 new fixes to include amoeba
2022-03-15 13:40:29 -06:00
7a32832b88
bug fixes
2022-03-15 09:35:42 -06:00
1d86b3e270
reading of bitorsion data file
2022-03-14 18:08:14 -06:00
484b7e6d33
must remove and respecify fix lb/fluid around reset_timestep command
2022-03-12 16:16:15 -05:00
9931323463
attempt to transparently download the missing data file with curl
2022-03-12 14:03:08 -05:00
