|
|
85c345cf2d
|
duplicate calc of r
|
2024-06-07 16:51:32 +02:00 |
|
|
|
f5b2eb3a80
|
Update lal_dpd_charged.cu
|
2024-06-07 15:16:54 +02:00 |
|
|
|
aadeb1149d
|
double host write, wrong dpd cond
|
2024-06-07 15:14:05 +02:00 |
|
|
|
afc8c752fd
|
wrong kernel params
|
2024-06-07 11:31:33 +02:00 |
|
|
|
14f0a14c82
|
Merge branch 'dpd_charged' of https://github.com/Eddy-Barraud/lammps-custom into dpd_charged
|
2024-06-07 09:05:13 +02:00 |
|
|
|
001063250e
|
allocate extra_fields
|
2024-06-07 09:05:11 +02:00 |
|
|
|
fd373957cc
|
Merge branch 'lammps:develop' into dpd_charged
|
2024-06-06 18:37:40 +02:00 |
|
|
|
7cb73ca1a1
|
maybe wrong scale
|
2024-06-06 11:23:38 +02:00 |
|
|
|
0da8be7525
|
Update lal_dpd_charged.cu
|
2024-06-06 11:20:21 +02:00 |
|
|
|
ce9f99e9c1
|
store_answersq for ecoul
|
2024-06-06 11:19:06 +02:00 |
|
|
|
5c9ac8e569
|
Update pair_dpd_charged_gpu.cpp
|
2024-06-06 11:14:28 +02:00 |
|
|
|
71d8fe564f
|
wrong init var and still force...
|
2024-06-06 10:55:26 +02:00 |
|
|
|
06f1b1bffa
|
wrong names, old var del
|
2024-06-06 10:50:30 +02:00 |
|
|
|
7d2764da27
|
only dpd coef update
|
2024-06-06 10:42:09 +02:00 |
|
|
|
be298634b7
|
readdress force sp_cl
|
2024-06-06 10:40:13 +02:00 |
|
|
|
69309cab0c
|
header fix missing var
|
2024-06-06 10:36:31 +02:00 |
|
|
|
0e9fef01e7
|
class fix and header
|
2024-06-06 10:32:45 +02:00 |
|
|
|
2da4f23743
|
debug
|
2024-06-06 10:23:32 +02:00 |
|
|
|
c1db6a50ec
|
move eflag
|
2024-06-06 10:10:36 +02:00 |
|
|
|
8eefc0d305
|
debug scale_in ; n_stride
|
2024-06-06 09:58:11 +02:00 |
|
|
|
eb7f947a0c
|
cuda forces + init var
|
2024-06-05 17:49:27 +02:00 |
|
|
|
7ef9a93a75
|
Merge pull request #4167 from stanmoore1/kk_hybrid_topo
Port hybrid bond topology styles to Kokkos
|
2024-06-05 09:44:54 -06:00 |
|
|
|
c1c3f21b36
|
Need to update index as well
|
2024-06-05 09:05:13 -06:00 |
|
|
|
ecdc1bc336
|
Update docs
|
2024-06-05 08:29:33 -06:00 |
|
|
|
c6f32b8cb3
|
Merge pull request #4185 from lab-cosmo/ipi-example
Updated i-pi example
|
2024-06-05 08:14:42 -06:00 |
|
|
|
9ea57acf54
|
pack4 cutoffs
|
2024-06-05 11:40:24 +02:00 |
|
|
|
8a94faee58
|
Updated i-pi example
|
2024-06-04 23:48:17 +02:00 |
|
|
|
d512326f06
|
Fix uninitialized variable
|
2024-06-04 15:06:34 -06:00 |
|
|
|
f5253eb926
|
Merge pull request #4174 from akohlmey/atom-map-library-interface
Add support for extracting a few more properties and the Atom::map() function to the library interface
|
2024-06-04 13:23:31 -06:00 |
|
|
|
c1a71b3488
|
Merge pull request #4176 from akohlmey/remove-i-pi
Remove i-PI distribution from tools folder
|
2024-06-04 13:12:42 -06:00 |
|
|
|
b187001f38
|
atom charge and dpd/slater cutoff passing
|
2024-06-04 19:13:56 +02:00 |
|
|
|
c69e905cd6
|
Merge branch 'dpd_charged' of https://github.com/Eddy-Barraud/lammps-custom into dpd_charged
|
2024-05-31 17:07:25 +02:00 |
|
|
|
9b14a880dc
|
charge pointer and corrections
|
2024-05-31 17:07:22 +02:00 |
|
|
|
154280899d
|
Merge branch 'lammps:develop' into dpd_charged
|
2024-05-31 15:24:08 +02:00 |
|
|
|
fcdcf65995
|
creation + working CPU
new pair style dpd/charged which is the combination of dpd and coul/slater/long
Working on CPU, GPU in progress
|
2024-05-31 15:12:37 +02:00 |
|
|
|
788428ebf9
|
more corrections
|
2024-05-29 09:00:54 -04:00 |
|
|
|
10d09aca74
|
apply corrections to i-PI package on PyPi
|
2024-05-29 08:51:53 -04:00 |
|
|
|
1a83fefc70
|
add false positive
|
2024-05-29 08:38:54 -04:00 |
|
|
|
1697f2a465
|
Merge branch 'develop' into remove-i-pi
|
2024-05-29 08:36:01 -04:00 |
|
|
|
1cf1f0daab
|
update false positives
|
2024-05-28 20:04:12 -04:00 |
|
|
|
e6a3462018
|
replace non-ASCII character
|
2024-05-28 19:59:42 -04:00 |
|
|
|
2d7515218c
|
improve wording
|
2024-05-28 19:55:59 -04:00 |
|
|
|
e8ee0d9e71
|
Merge pull request #4171 from akohlmey/sort-vector
Add special variable functions sort() and rsort() for sorting vectors by value
|
2024-05-28 16:22:08 -06:00 |
|
|
|
05ba777c0a
|
Merge branch 'develop' into remove-i-pi
# Conflicts:
# doc/src/fix_ipi.rst
|
2024-05-28 18:03:03 -04:00 |
|
|
|
dedcfa157c
|
Merge pull request #4157 from lab-cosmo/bugfix/ipi-neigh
Performance improvements for fix_ipi
|
2024-05-28 15:06:15 -06:00 |
|
|
|
33351704a5
|
Invisible mais penible
|
2024-05-28 08:40:19 +02:00 |
|
|
|
2afbf229ff
|
mention the i-PI removal
|
2024-05-27 19:00:38 -04:00 |
|
|
|
8f4cf55ada
|
update docs for i-PI removal
|
2024-05-27 18:58:18 -04:00 |
|
|
|
475cddfa36
|
remore i-PI distribution from tools folder
|
2024-05-27 18:49:40 -04:00 |
|
|
|
aa8cd7a4b9
|
Updated the documentation for i-PI
|
2024-05-28 00:07:07 +02:00 |
|
