6339dfad09
replace references to fix ave/spatial with correct equivalents
2024-01-21 12:24:38 -05:00
27da716852
getting out of the insurance business :-)
2023-01-23 16:45:41 -05:00
2132b1d904
update developer reference text
2022-10-24 11:08:26 -04:00
cccf3f6f78
change email for contacting LAMMPS developers, add to homepage checker
2022-10-20 20:36:03 -04:00
7e6bd892ed
apply clang-format
2022-09-10 03:29:32 -04:00
92c9614429
Merge branch 'develop' into refactor-find-xxx
...
# Conflicts:
# src/atom.h
# src/compute_centroid_stress_atom.cpp
2022-08-17 15:48:26 -04:00
1473f760f8
Fixed a few oversights and typos
2022-08-13 13:07:31 -05:00
29e1595fb4
Updates to BibTeX syntax for anything that needed it that I caught and fixes to address Issue #2597
2022-08-13 04:51:54 -05:00
c2115c27e8
regularize a few citation reminders
2022-08-13 02:10:28 -04:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
7e2fef096f
use accessor function to get and process list of fixes
2022-03-16 14:18:09 -04:00
de4a9f268e
rename reverse communication calls
2022-02-21 21:18:28 -05:00
3ff2f53ead
add citations to centroid/stress/atom
2022-01-05 18:45:35 +09:00
3ff8d8bf41
update centroid/stress/atom compute to correctly handle fixes with CENTROID_AVAIL
2020-12-14 19:41:34 +09:00
5b40e4cb38
new accessor APIs for fixes and computes in Modify plus a few applications
2021-10-16 06:00:28 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
59c0325f08
simplify by using utils::strdup()
2021-03-18 20:22:08 -04:00
33939a0e26
Merge branch 'master' into thermo-energy
...
# Conflicts:
# doc/src/fix_ti_spring.rst
# src/RIGID/fix_rigid_small.cpp
# src/fix_langevin.cpp
# src/fix_temp_berendsen.cpp
# src/fix_temp_csld.cpp
# src/fix_temp_csvr.cpp
# src/fix_temp_rescale.cpp
# src/thermo.cpp
2021-02-08 15:24:29 -05:00
95e2214d96
more typecasts to double to avoid 32-bit int overflows when computing memory usage
2021-02-04 14:35:38 -05:00
20650dc7ce
more changes
2021-01-21 12:16:39 -07:00
f0e4f9932f
whitespace fixes
2020-11-25 16:51:43 -05:00
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
