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
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
1a04eabb5e
merge in current develop
2022-03-11 10:01:25 -07:00
8ba4e7e897
tweaks to src files, added examples dir
2022-03-11 09:33:34 -07:00
888db4b0ef
update examples to standard lammps conventions
2022-03-09 18:13:45 -05:00
16449c3d11
fix merge conflicts for new version of lb/fluid and minor updates from develop branch on virtual functions and removed fix styles
2022-03-08 16:38:32 -05:00
c6b4c418e7
Merge pull request #3161 from athomps/gcmc-relax-mol-mpi-error
...
Relaxed the error check on molecule moves in parallel. Molecule excha…
2022-03-07 20:24:36 -05:00
8d5a59c0fa
Switched all command and class names from pressure to stress
2022-03-07 11:27:37 -07:00
e857b923bc
Added representative output to log files
2022-03-06 20:11:10 -07:00
2f5f36cff8
move examples to a more appropriate folder. add logfiles
2022-03-06 11:03:57 -05:00
fac3ce4507
example files for pressure/cartesian/cylinder/spherical
2022-03-06 12:43:37 +01:00
91f6805821
Tweaked logic for MC move flags and addedreference output for H2O and CO2 on 4 procs
2022-03-03 18:12:43 -07:00
d26f953a0a
Made the example match the benchmark of Kluge et al.
2022-02-25 15:25:47 -07:00
313d850dd2
Created a Born matrix example for silicon
2022-02-21 19:38:28 -07:00
67ffef094d
Switch shear strain fields to symmetric
2022-02-20 13:51:14 -07:00
e4027ba98a
update example input files
2022-02-20 06:35:35 -05:00
7d79a7822b
Merge branch 'develop' into Elastic_stress
2022-02-20 05:28:42 -05:00
c04f4a913f
Thomas-Fermi
2022-02-20 07:47:28 +00:00
4ca5441cf1
Updated documentation
2022-02-19 19:25:02 -07:00
61377f41ad
Replaced Si.sw with a simlink to potentials dir
2022-02-19 18:01:37 -07:00
f1f2cebf98
Rearranged the directory tree for ELASTIC_T and BORN_MATRIX
2022-02-19 17:59:27 -07:00
c8ae3c45ac
Removed cij_nvt directory and updated RADME
2022-02-19 17:09:39 -07:00
335fa2e742
Addd born/matrix numdiff to example
2022-02-19 17:07:21 -07:00
642b1e25f6
Updating to develop
2022-02-18 13:58:38 -07:00
8b627f92f0
address spelling and achor issues, and integrate into style overview tables
2022-02-16 08:10:29 -05:00
e541f006eb
replace copies of files with symbolic links
2022-02-16 06:34:31 -05:00
563f98b898
Some changes in examples directory, nothing important for now
2022-02-12 12:38:58 +01:00
922b240678
Interlayer Potential for TMDs and Metal Surfaces
2022-02-12 06:05:11 +02:00
4f36dad942
Removed the bogus loop in numdiff and manually se the factors in numdiff.
2022-02-10 11:51:03 +01:00
efa5db4c58
ELECTRODE package
2022-02-10 11:33:38 +01:00
4d6fcb3a8b
Merge branch 'develop' of https://github.com/lammps/lammps into Elastic_stress before comiting to pull request
2022-02-08 16:46:23 +01:00
9ed13157eb
Added examples/cij_nvt/in.lj* changes to make Git happy.
2022-02-08 16:42:33 +01:00
9833e5bc66
Hopefully got compute_born_matrix numdiff method working. Also added two BORN_MATRIX examples.
2022-02-08 16:40:52 +01:00
4de02c7f2f
Tweaked input script
2022-02-04 16:28:29 -07:00
