e1835250c7
missing brace
2020-11-20 13:51:08 -07:00
cbde5619b0
leave placeholder for KSpace in compute centroid/stress/atom
2020-11-20 10:51:33 -07:00
5691ec3dfd
insure cvflag is zero, other tweaks
2020-11-18 15:05:11 -07:00
0876684780
energy/virial flags with CENTROID enum
2020-11-18 12:17:14 -07:00
746655ed2e
Undo more changes to make values match new constants
2020-11-16 11:52:42 -05:00
dd23db9369
standardize flags for energy/virial computations in forces
2020-11-16 08:13:33 -07:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
...
The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
799b676f89
must skip corresponding per-atom data accumulation if compute_flag for pair or kspace is 0
2020-05-21 11:05:16 -04:00
e44c394680
pairwise -> two-body for clarity in appropriate comments
2019-11-13 19:48:52 +09:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
7937bec396
add pair style compatibility check to compute centroid/stress/atom
2019-11-11 22:45:59 +09:00
61a286a0da
compute centroid/atom/stress will use cvatom from pair styles when available
2019-11-11 19:16:21 +09:00
4e53102499
add compute centroid/stress/atom
2019-10-08 16:06:13 +09:00
