|
|
d7cee3e71d
|
remove undesired "generated" tag
|
2025-05-31 02:31:25 -04:00 |
|
|
|
1ddc64b885
|
eliminate warning (doesn't change results since we don't compute pair forces)
|
2025-05-28 16:47:55 -04:00 |
|
|
|
706aa19710
|
Use type/ratio instead of type/fraction to select charged types
|
2025-04-25 20:05:09 -04:00 |
|
|
|
73fe2f7915
|
Update extract(), document, and test
|
2025-04-22 11:28:17 -04:00 |
|
|
|
25307b049c
|
Update and rename mol-pair-lj_improved_cut.yaml to mol-pair-lj_pirani.yaml
New name
|
2025-04-22 14:55:38 +02:00 |
|
|
|
71da769b11
|
add force style test
|
2025-04-18 00:35:01 -04:00 |
|
|
|
994b7b4937
|
Merge pull request #4540 from evoyiatzis/fix-adapt-dihedral
extend fix adapt to treat dihedrals
|
2025-04-13 05:39:58 -04:00 |
|
|
|
99b484a0cc
|
add Kokkos/OpenMP version of mliap unified test
|
2025-04-07 18:06:31 -04:00 |
|
|
|
c505bfbdfe
|
make sure OpenMP has a sufficient number of threads allocated
|
2025-04-07 18:06:07 -04:00 |
|
|
|
499192a1b2
|
restore option to request neighbor lists with neighbors of ghosts
|
2025-04-07 16:27:16 -04:00 |
|
|
|
fe9915f307
|
disable support for neighbors of ghosts. see also bff980b56f
|
2025-04-07 14:37:35 -04:00 |
|
|
|
2b38b6d1c0
|
extract() implementation for dihedral class2
|
2025-04-07 11:35:20 +02:00 |
|
|
|
e93709d34e
|
extract() implementation for dihedral helix
|
2025-04-07 11:20:53 +02:00 |
|
|
|
7655a4cb84
|
extract() implementation for dihedral multi/harmonic
|
2025-04-07 09:30:44 +02:00 |
|
|
|
e956e5ccda
|
extract() implementation for dihedral charmm and charmmfsw
|
2025-04-07 09:24:44 +02:00 |
|
|
|
55964c1233
|
extract() implementation for dihedral cosine squared restricted
|
2025-04-07 09:11:42 +02:00 |
|
|
|
27ac8c0ea1
|
extract() implementation for dihedral opls
|
2025-04-07 09:05:42 +02:00 |
|
|
|
e0847f2195
|
fix memory leak in test
|
2025-04-05 00:26:20 -04:00 |
|
|
|
d1dd05bf4e
|
update unit test for quadratic dihedral
|
2025-04-04 17:19:54 +02:00 |
|
|
|
ccd6eeb8af
|
unit test
|
2025-04-04 16:53:57 +02:00 |
|
|
|
8df9f3404b
|
Merge pull request #4467 from evoyiatzis/patch-2
extend fix adapt to treat improper angles
|
2025-04-02 12:18:40 -04:00 |
|
|
|
5933eca83f
|
Merge pull request #4515 from akohlmey/collected-small-fixes
Collected small fixes and updates
|
2025-04-01 21:16:16 -04:00 |
|
|
|
b0ca9ed0d4
|
enable lj/cubic for fix adapt
|
2025-04-01 16:19:37 +02:00 |
|
|
|
db8dae3300
|
enable lj/gromacs for fix adapt
|
2025-04-01 15:36:44 +02:00 |
|
|
|
c99ae613de
|
enable lj96 for fix adapt
|
2025-04-01 11:34:11 +02:00 |
|
|
|
824b1b0b66
|
relax epsilon to pass tests on macos-arm64
|
2025-03-23 16:36:16 -04:00 |
|
|
|
7d6c19f51b
|
adjust for macos_arm64 arch
|
2025-03-17 18:12:33 -04:00 |
|
|
|
7374d38b44
|
Update mol-pair-yukawa.yaml
|
2025-03-14 09:27:32 +01:00 |
|
|
|
b3e75a6f84
|
adjust BondStyle:class2 epsilon for aarch64 and ppc64le builds
|
2025-02-24 12:09:51 -07:00 |
|
|
|
1e078665f6
|
fix bug in angle style cosine/delta
|
2025-02-21 16:18:56 -05:00 |
|
|
|
c83ae0365e
|
fix typo ncite in test_improper_style.cpp
|
2025-02-14 09:09:10 +02:00 |
|
|
|
2a35452c13
|
fix typo and add new line
|
2025-02-14 06:40:01 +00:00 |
|
|
|
52312fcd1d
|
test for extract() in improper class
|
2025-02-14 06:22:29 +00:00 |
|
|
|
ed9b22cb0e
|
rename k and chi in improper-distance.yaml
|
2025-02-11 16:03:42 +02:00 |
|
|
|
fb6a1ad603
|
rename kw to k in improper-inversion_harmonic.yaml
|
2025-02-11 15:58:47 +02:00 |
|
|
|
c66ca60f65
|
rename kw to k in improper-umbrella.yaml
|
2025-02-11 15:53:14 +02:00 |
|
|
|
c9b4689167
|
rename sign and multiplicity in improper-cvff.yaml
|
2025-02-11 15:48:50 +02:00 |
|
|
|
11b95655f8
|
rename k0 to k in improper-class2.yaml
|
2025-02-11 15:42:30 +02:00 |
|
|
|
dc83bd3084
|
rename chi to theta0 in improper-ring.yaml
|
2025-02-10 20:18:13 +02:00 |
|
|
|
2b46abc31c
|
change chi to d0 in improper-distharm.yaml
|
2025-02-10 19:15:58 +02:00 |
|
|
|
8dfb967acc
|
change chi to chi0 in improper-cossq.yaml
|
2025-02-10 18:42:07 +02:00 |
|
|
|
6abdedc75b
|
change chi to chi0 in improper-harmonic.yaml
|
2025-02-10 18:34:15 +02:00 |
|
|
|
49b5e89258
|
Update unit test in improper-fourier.yaml
|
2025-02-08 19:06:08 +02:00 |
|
|
|
d384de354a
|
Update unit test in improper-class2.yaml
|
2025-02-07 09:31:28 +02:00 |
|
|
|
2440564bef
|
Update unit test in improper-cossq.yaml
|
2025-02-06 21:23:36 +02:00 |
|
|
|
ced5fd3240
|
Update unit test in improper-umbrella.yaml
|
2025-02-06 21:22:05 +02:00 |
|
|
|
c918c7b547
|
Update unit test in improper-inversion_harmonic.yaml
|
2025-02-06 21:20:41 +02:00 |
|
|
|
f9b7013af3
|
Update unit test in improper-sqdistharm.yaml
|
2025-02-06 21:18:53 +02:00 |
|
|
|
33f5057488
|
Update unit test in improper-distance.yaml
|
2025-02-06 21:17:27 +02:00 |
|
|
|
22898fc8fc
|
Update unit test in improper-distharm.yaml
|
2025-02-06 21:16:33 +02:00 |
|
