Commit Graph

25 Commits

Author SHA1 Message Date
e9e0bb71b6 Use varargs version of Error:all() and Error::one() where applicable 2021-04-25 21:30:51 -04:00
d2cdb318ab apply new logmesg() overload to a bunch of cases. 2021-04-21 23:38:45 -04:00
183b30abd7 use strmatch() consistently to detect respa and verlet runstyles with optional suffix 2021-03-30 18:30:22 -04:00
1e3f1c584c simplify by using utils::strdup() fmt::format() and reorder includes 2021-03-29 08:12:37 -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
e2e6639013 add typecast to avoid (unlikely but possible) integer overflows.
this will silence a lot of static code analysis warnings
2021-02-02 17:27:04 -05:00
320ba4ef8f more changes to USER-MISC 2021-01-21 15:44:08 -07:00
b5525a19bc changes to files with THERMO_ENERGY mask in standard packages 2021-01-21 13:56:50 -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
88ddfa4eb0 more IWYU cleanup in packages 2020-09-03 05:20:02 -04:00
6113169a47 IWYU based include statement cleanup 2020-09-02 17:39:34 -04:00
4396dbd9a3 move Force::open_potential() to utils::open_potential() 2020-08-29 22:37:14 -04:00
96d8d12a88 replace calls to force->*numeric() with the corresponding utils::*numeric()
this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
1221906ed9 fix whitespace issues 2020-06-09 15:14:49 -04:00
89fb194f51 update to fix orient/eco from the authors 2020-06-09 14:55:31 -04:00
ee5e479343 make sure that when unpacking the Nbr struct you convert the index back to the closest image relative to the center atom 2020-06-08 09:33:21 -04:00
2e9859bacf don't request neighbors of ghosts 2020-06-08 09:29:32 -04:00
c90f303a7a structs are all public by default 2020-06-08 09:28:43 -04:00
a1afb8e1da when communicating always communicate global atom ID and convert back 2020-06-06 11:53:50 -04:00
d343d2beb1 whitespace and output fixes. 2020-06-06 11:10:32 -04:00
8a71645a4b must pass the filename, not file pointer to error message 2020-06-06 10:41:42 -04:00
4e05eaa811 reduce compiler warnings, use new error class and format options 2020-06-06 10:37:06 -04:00
cbd4f59d45 updates "add eco df"
We think we followed all your requests/advice/suggestions (thanks!). We were unable to compile the current master (!) on Ubuntu and MacOS unless we added -std=c++11 to the Makefile(s) compiler flags. Note that this is NOT related to this pull request / the ECO Force. With  this compiler flag, the current master works well with the fix_orient_eco (now renamed). The fix has been moved to USER-MISC (but we hope to get it to MISC later). We can't "make style_check ", but we have added our command to commands_fix.rst. We don't know GitHub well enough, so we don't know how to make sure that the PR #2122 was already included in the master, which we downloaded today.
2020-06-05 14:57:59 +02:00