|
|
852f18525d
|
complete moving packages and styles around
|
2021-07-23 18:11:25 -04:00 |
|
|
|
d2684a2370
|
Merge branch 'master' into package-reorganization2
|
2021-07-23 07:41:10 -04:00 |
|
|
|
8889fa316e
|
Merge pull request #2837 from akohlmey/fix-external-python-support
Update and document support for fix external in the library interface and python module
|
2021-07-23 07:30:47 -04:00 |
|
|
|
c33bead8b1
|
silence static code analysis warning
|
2021-07-22 23:26:22 -04:00 |
|
|
|
ff7f2e78a1
|
Merge branch 'master' into fix-external-python-support
|
2021-07-22 23:09:54 -04:00 |
|
|
|
320f7da91a
|
Merge pull request #2708 from akohlmey/refactor-reaxff-parser
Refactoring and improving REAXFF and QEQ packages
|
2021-07-22 23:04:09 -04:00 |
|
|
|
c8cc5ecb9f
|
implement setting per-atom virial from numpy array (thanks to stackoverflow)
|
2021-07-22 22:50:05 -04:00 |
|
|
|
a078d1ba53
|
check energy and virial per atom arrays for correct size
|
2021-07-22 22:49:16 -04:00 |
|
|
|
9066495d78
|
Merge pull request #2838 from kipbarrett/pair_rann
plugged memory leaks in ml-rann package. Resolves [2811]
|
2021-07-22 22:04:39 -04:00 |
|
|
|
bf8bde5b03
|
implement numpy wrapper for setting per-atom energy. virial not yet implemented
|
2021-07-22 16:59:04 -04:00 |
|
|
|
d0a654097f
|
Merge branch 'collected-small-changes' into refactor-reaxff-parser
|
2021-07-22 16:46:07 -04:00 |
|
|
|
fbf3bcae70
|
correct automated substition mistake
|
2021-07-22 16:45:30 -04:00 |
|
|
|
74c306b32b
|
whitespace
|
2021-07-22 16:37:06 -04:00 |
|
|
|
324ae3181b
|
python interface for per-atom data for fix external
|
2021-07-22 15:27:51 -04:00 |
|
|
|
d3e19aa430
|
Merge branch 'info-create-atoms' of github.com:athomps/lammps into collected-small-changes
|
2021-07-22 15:00:21 -04:00 |
|
|
|
d211cea898
|
bugfix from Dan Bolintineanu. closes #2812
|
2021-07-22 14:58:33 -04:00 |
|
|
|
2d93edab1b
|
Added one line of diagnostic output to create_atoms command
|
2021-07-22 12:22:34 -06:00 |
|
|
|
bb46dd7d1f
|
update embedded documentation for the library interface functions for accessing fix external
|
2021-07-22 13:14:49 -04:00 |
|
|
|
b7334fc688
|
Merge pull request #2844 from rbberger/offline_update
Offline compilation tool update
|
2021-07-22 08:58:06 -04:00 |
|
|
|
f79b6ac373
|
recover compilation of KOKKOS package
|
2021-07-21 23:39:19 -04:00 |
|
|
|
c59dc079db
|
correctly detect when to retrieve parameters from pair style reaxff
|
2021-07-21 22:53:18 -04:00 |
|
|
|
c78d4eab36
|
update standard examples for new style names
|
2021-07-21 22:52:43 -04:00 |
|
|
|
9cf50eb4db
|
add allocation and reduction for per-atom stress with OpenMP
|
2021-07-21 22:44:18 -04:00 |
|
|
|
5b46e679c8
|
update style names
|
2021-07-21 22:00:43 -04:00 |
|
|
|
03249dec8b
|
reformat
|
2021-07-21 22:00:27 -04:00 |
|
|
|
e12070316b
|
fix spelling issue
|
2021-07-21 22:00:18 -04:00 |
|
|
|
f8f4af471f
|
general rename of files, styles, and keywords from "reax/c", "reax", or "reaxc" to "reaxff"
|
2021-07-21 21:52:25 -04:00 |
|
|
|
aa885a9d8d
|
make virial processing use the total global virial
|
2021-07-21 17:06:21 -04:00 |
|
|
|
5436975fa2
|
update unit test reference data for REAXFF also with OpenMP enabled
|
2021-07-21 16:01:28 -04:00 |
|
|
|
b20fcbd686
|
implement per-atom stress and nofdotr support for reax/c/omp
|
2021-07-21 16:00:28 -04:00 |
|
|
|
72744ea441
|
update swig interface file to the latest changes in the c library header
|
2021-07-21 12:08:19 -04:00 |
|
|
|
d7edc95193
|
Update init_http_cache.sh
|
2021-07-21 11:34:43 -04:00 |
|
|
|
13147707aa
|
Add utility script to help update URLs for offline tool
|
2021-07-21 11:33:11 -04:00 |
|
|
|
f53c1978cc
|
swap groups in the example snippet to get consistent pressure and heat flux sign
|
2021-07-21 10:23:12 -04:00 |
|
|
|
d16f751413
|
Merge branch 'master' into package-reorganization2
|
2021-07-21 10:23:04 -04:00 |
|
|
|
f6e9c30818
|
update unit tests
|
2021-07-21 00:47:10 -04:00 |
|
|
|
cf3bf374fa
|
Merge branch 'master' into refactor-reaxff-parser
|
2021-07-21 00:30:53 -04:00 |
|
|
|
9615867600
|
make contribution to global virial compatible with pf/array mode
|
2021-07-21 00:25:32 -04:00 |
|
|
|
f5e7e26ef9
|
Merge pull request #2836 from akohlmey/collected-small-changes
Collected small changes
|
2021-07-20 20:51:59 -04:00 |
|
|
|
6604508b55
|
Merge branch 'master' into collected-small-changes
|
2021-07-20 19:39:10 -04:00 |
|
|
|
96389213ab
|
Merge pull request #2788 from jtclemm/track-contacts
Track properties of pair interactions
|
2021-07-20 19:38:21 -04:00 |
|
|
|
2c77adaefb
|
reformat with clang-format
|
2021-07-20 19:36:44 -04:00 |
|
|
|
de092206b9
|
support using LAMMPS_POTENTIALS expansion for (primary) QUIP file and echo file and units
|
2021-07-20 19:35:00 -04:00 |
|
|
|
03f6244fef
|
add quip SW potential file and corresponding unit test
|
2021-07-20 19:34:06 -04:00 |
|
|
|
8a4820a033
|
add data/units comments to example quip potential files
|
2021-07-20 19:31:52 -04:00 |
|
|
|
600b0d34ca
|
disable install command for build libquip.a (not needed)
|
2021-07-20 19:31:04 -04:00 |
|
|
|
c19d37990d
|
reformat with clang-format
|
2021-07-20 18:31:52 -04:00 |
|
|
|
b9cc8c8d24
|
Merge branch 'master' into collected-small-changes
|
2021-07-20 18:14:02 -04:00 |
|
|
|
2718596d65
|
Merge pull request #2835 from ohenrich/cg-dna
Documentation: CG-DNA package
|
2021-07-20 18:03:34 -04:00 |
|
|
|
63794aa698
|
Merge branch 'master' into track-contacts
# Conflicts:
# doc/src/Packages_details.rst
# src/DIELECTRIC/pair_coul_cut_dielectric.h
# src/MISC/fix_pair_tracker.cpp
# src/MISC/fix_pair_tracker.h
# src/MISC/pair_tracker.cpp
# src/MISC/pair_tracker.h
# src/pair_tracker.h
|
2021-07-20 16:19:38 -04:00 |
|
