32a3fc21bc
enable symm for conq and thermo
2022-11-27 23:46:00 +00:00
ee5b021c57
Update MLPOD's documentation and changed example folder name from pod to mlpod
2022-11-27 11:14:21 -05:00
0f05f8650b
Merge branch 'fix_sph_example' of github.com:timteichmann/lammps into collected-small-changes
2022-11-23 09:29:54 -05:00
3a49b69dee
Fix SPH shock tube 2d example input deck
2022-11-23 15:14:12 +01:00
e2d6bb0c31
Merge branch 'develop' into pod-updates
2022-11-22 18:32:20 -05:00
e165607710
Remove unnecessary functions and variables from pairstyle
2022-11-22 08:45:43 -07:00
5424344dc6
Forward declare podptr in fitpod header
2022-11-20 09:56:37 -07:00
7d31793460
Use mlpod instead of pod
2022-11-20 09:42:05 -07:00
143147e7b9
Use lammps memory allocation everywhere
2022-11-20 09:41:36 -07:00
33356aebcf
update pod.txt
2022-11-20 11:40:33 -05:00
50d3f88705
Update fitpod command
2022-11-19 22:05:54 -05:00
4b71ceeb92
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-11-19 21:09:12 -05:00
a0879cf923
pod fit
2022-11-19 21:09:08 -05:00
d8169b02ff
Use lammps memory class in pair_pod
2022-11-19 16:37:27 -07:00
1464b55f81
add symbolic links for data file for FEP examples
2022-11-15 17:07:02 -05:00
af36dc3df0
Style changes, alphabetize headers, cleaner READMEs
2022-11-08 09:25:26 -07:00
a62defa8ad
Merge branch 'pod' of https://github.com/cesmix-mit/lammps into pod
2022-11-08 11:03:48 -05:00
f18295bb51
Ta example
2022-11-08 11:02:44 -05:00
64c9f7ffed
Merge branch 'develop' into electrode
2022-11-08 09:46:56 +01:00
da929b4f7f
Fix merge conflicts
2022-11-07 17:37:50 -07:00
09bcb02145
Clean up example
2022-11-07 17:17:48 -07:00
f8c90c2674
Read coefficients with lammps utils
2022-11-05 12:10:13 -06:00
bd5ea1b896
add MS-MPI support to ML-PACE plugin and demo plugins
2022-11-04 23:32:40 -04:00
b4118c51cc
merged in current master
2022-11-04 08:22:18 -06:00
076f55dbca
Update Ta example
2022-11-02 09:20:20 -04:00
f9a004c752
synchronize comments and update formatting
2022-11-01 06:29:58 -04:00
d582d303ff
make compatible with g++ -ansi
2022-10-31 16:15:28 -04:00
6068e9df5a
make fully compatible with gcc -ansi
2022-10-31 16:13:25 -04:00
5d115fec90
check that wrapper for lammps_open() was compiled with -DLAMMPS_LIB_MPI=1
2022-10-31 16:12:56 -04:00
3ae2f9966b
work around warnings when compiling with C++ and gcc -pedantic
2022-10-31 16:12:02 -04:00
5ed7df248c
a real MPI library is required for the test example
2022-10-31 16:11:19 -04:00
c157b2dea2
add tests whether simple examples for coupling to the LAMMPS library can run
2022-10-29 03:46:52 -04:00
83dcf24092
update README
2022-10-28 21:14:24 -04:00
00c80adf59
add CMake build system
2022-10-28 21:14:14 -04:00
82d77e7ae1
update example
2022-10-28 21:14:01 -04:00
38335a4d47
update prototypes and struct entries for liblammpsplugin. port to windows.
2022-10-28 21:13:17 -04:00
d487d8af37
Update in.flat_membrane
...
shape updated to 1 0.99 0.99
2022-10-26 05:01:17 -04:00
34d70dd753
Merge branch 'develop' into new-pair_style-ylz
2022-10-24 18:27:24 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
92f5c5efa1
check and convert a few more folders and files
2022-10-20 21:04:07 -04:00
38c24b68ad
update examples to match others
2022-10-18 14:48:37 -04:00
39020379da
fix permissions, error docs, URLs, whitespace
2022-10-18 11:53:38 -04:00
deb137db8a
Refactor amatrix
...
Computation of long-range A matrix with pppm is optimized.
2022-10-18 07:27:05 +00:00
72e859acf8
New pair-style ylz added to ASPHERE package
2022-10-14 18:52:34 +08:00
37f4b557d9
remove algo keyword from in.conp
2022-10-14 08:20:41 +00:00
264d9c4aae
Piston example for ELECTRODE
2022-10-13 09:11:05 +02:00
0b17654bee
New pair-style ylz added to ASPHERE package
2022-10-13 13:45:09 +08:00
a0d859933c
Update from master
2022-10-12 09:49:55 -06:00
5f285e6aa3
Update documentation
...
Make documentation of ELECTRODE fixes more complete by listing more warnings and describing options more fully.
Use utils::logical for toggle (on/off) options.
With the changes in etypes to auto-detect electrode types it makes more sense to make it an on/off toggle as well, so that we don't have inconsistent keyword types.
2022-10-12 12:00:46 +00:00
ea7e0fbb6c
Madelung benchmark
2022-10-12 07:01:44 +00:00
