a572142e6f
fix inconsistent new/delete
2021-04-12 10:25:10 -04:00
0c79673d93
make fix charge/regulation compatible with USER-INTEL package
2021-04-12 10:14:31 -04:00
9658b8e645
move fix charge/regulation to MC package (examples stay in place for now)
2021-04-12 10:05:52 -04:00
0c2fc07cc5
add USER-OMP version of pair style coul/cut/global
2021-04-12 10:00:52 -04:00
bc25fa8268
full integration into documentation build system
2021-04-12 09:59:02 -04:00
e95cbf618b
Merge branch 'master' into charge_regulation2
2021-04-12 09:55:15 -04:00
7d95943b7e
increased bin size in example input file to avoid dangerous builds
2021-04-12 01:46:39 -05:00
d81f03706c
Added an example using real units.
2021-04-12 01:30:36 -05:00
38d5798223
must not look for package metadata when using python module from source tree
2021-04-11 21:36:18 -04:00
bb0be962a9
eliminate use of s(n)printf() in QEQ package
2021-04-11 16:44:46 -04:00
e1418a341a
ensure that only one of comb/comb3 is matched and called
2021-04-11 06:05:41 -04:00
39a00e2901
reformat
2021-04-11 06:03:46 -04:00
d88cf587b2
add pair style coul/cut/global and fix restart/data bugs in coul/cut
2021-04-10 00:25:00 -04:00
ec6e2d35cb
complete update of the hybrid documentation for hybrid/scaled
2021-04-09 22:50:51 -04:00
0d325f2221
error out when scale factor variables do not exist
2021-04-09 22:50:16 -04:00
0496fd27db
reorder include files
2021-04-09 22:49:25 -04:00
0628bb89ce
Merge branch 'master' into pair-hybrid-scaled
2021-04-09 22:21:16 -04:00
9b78426eba
Merge pull request #2703 from akohlmey/collected-small-changes
...
Collected small changes and bugfixes
2021-04-09 22:20:35 -04:00
96f59a58d3
be a little more paranoid about avoiding memory leakage
2021-04-09 21:53:18 -04:00
7a2910f05f
must have num == 2 for getenv style variables
2021-04-09 21:44:34 -04:00
552d13b9e4
print message only on MPI rank 0
2021-04-09 21:43:02 -04:00
c16e4f241f
replace "leaky" call to putenv() with setenv() on non-windows platforms
2021-04-09 20:37:01 -04:00
a69c5a5cae
fix bugs in shell putenv and getenv style variables. add more unit tests.
2021-04-09 20:19:04 -04:00
e5ee210f58
Make dump atom/gz, atom/zstd compatible to 'buffer no' option
2021-04-09 18:02:55 -04:00
242881af55
Make dump custom/gz, custom/zstd compatible to 'buffer no' option
2021-04-09 17:46:59 -04:00
234c755507
Add missing types in dump local
2021-04-09 17:21:33 -04:00
511f64fde4
Update dump custom/gz
2021-04-09 16:36:30 -04:00
c17ee12989
Update dump xyz/gz
2021-04-09 15:57:17 -04:00
eb3cddb028
Update docs to include format support in dump local variants
2021-04-09 15:46:18 -04:00
cf41ea6faf
Update dump local and local/gz
2021-04-09 15:42:28 -04:00
d19cd8fb11
Fix test
2021-04-09 14:49:45 -04:00
dc71d80306
Add dump local tests
2021-04-09 14:49:07 -04:00
5c9a5ba8ac
Add missing code to allow customized formatting in dump local
2021-04-09 14:48:38 -04:00
e0e031aa43
Correct dump_modify example in docs
2021-04-09 13:38:18 -04:00
77de0273be
Fix typo
2021-04-09 12:37:14 -04:00
2682663df6
Use GzFileWriter in dump cfg/gz
2021-04-09 11:41:45 -04:00
ded22bf8bc
Minor changes to dump_atom_gz/dump_atom_zstd
2021-04-09 11:36:10 -04:00
7b53ce572c
Merge branch 'master' into compress_package
2021-04-09 10:58:39 -04:00
08471cb88e
update path to updated log file
2021-04-09 10:29:36 -04:00
b6b101f29a
update melt example to use velocity with loop geom for consistent velocities
2021-04-09 09:54:47 -04:00
d507c57c8a
add missing zeroing of the torque array, reformat code
2021-04-09 09:45:09 -04:00
97977e3e68
incorrect check for additional argument in pair_modify nofdotr
2021-04-09 09:44:23 -04:00
924a331342
avoid uninitialized data usage reported by coverity scan
2021-04-09 09:08:39 -04:00
7b45b691f4
pair_pace.cpp: check that units are "metal"
...
update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file
add first comment line for potentials/Cu-PBE-core-rep.ace
2021-04-09 13:31:40 +02:00
4c23ecfd4f
error out on special atom styles
2021-04-09 00:47:22 -04:00
de158c40ad
add support for torque
2021-04-09 00:38:58 -04:00
f2039b5667
add hybrid/scaled pair style to summary tables
2021-04-09 00:36:29 -04:00
73a33abb44
add unit test for hybrid/scaled
2021-04-09 00:32:06 -04:00
ae27d3bf4c
add support for single() and read/write_restart()
2021-04-09 00:31:43 -04:00
8ed6d80b85
first working version, forces only, no restart
2021-04-08 21:25:38 -04:00
