5ab9b46b67
enable and apply clang-format
2022-02-11 18:04:46 -05:00
a4244eb7ff
apply simplification suggested by @rbberger
2022-02-11 17:57:30 -05:00
04cff0b47b
remove make factory function templates from class and make them static functions
2022-02-11 16:00:12 -05:00
e73158bd7e
whitespace/formatting
2022-01-20 16:56:12 -05:00
49dca516ea
simplify API of Force::store_style()
2022-01-20 16:48:44 -05:00
41a3eccd1c
apply utils::logical() to more commands
2021-09-21 07:48:50 -04:00
f80df9ae41
a few more (final?) IWYU updates
2021-09-19 09:41:23 -04:00
12406b90a1
more iwyu header updates
2021-09-18 21:24:01 -04:00
bca99f684f
update list and order of include files from include-what-you-use analysis
2021-09-18 14:16:48 -04:00
a71b77c06e
simplify. use utils::strdup() more.
2021-09-17 22:51:59 -04:00
09c19a936b
update URLs in source code and manual
2021-05-24 14:18:20 -04:00
d9bcbe0e42
fix null pointer dereferences due to typos
2021-05-22 19:16:36 -04:00
d1941392d3
disable clang-format for all existing .cpp files (for now)
2021-05-05 23:53:38 -04:00
e9e0bb71b6
Use varargs version of Error:all() and Error::one() where applicable
2021-04-25 21:30:51 -04:00
33556e3745
Remove unused defines
2021-04-20 11:44:39 -04:00
2dc0b70575
simplify some more code by using utils::strdup()
2021-03-17 00:10:01 -04:00
5196926c28
remove meaningless typecast
2021-02-02 14:36:37 -05:00
96fa85f61c
alternate implementation of pair/only option (for KOKKOS and GPU)
2020-12-17 22:39:36 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
cebf6d33ba
Merge pull request #2358 from eagunn/iss2345
...
Replace instances of NULL with nullptr
2020-09-15 17:41:24 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -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
a4a1f7e848
more IWYU cleanup
2020-09-02 23:49:17 -04:00
f88f4cd60e
more include file updates
2020-09-02 21:44:04 -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
fcd0b9f78f
move Force::bounds() and Force::boundsbig() to utils.
2020-08-29 18:23:03 -04:00
eae7312680
changes to more PPPM variants for tiled support
2020-08-12 14:25:28 -06:00
8b76e47d6b
support for tiled decompositions in PPPM
2020-08-05 16:44:56 -06:00
94c9cdbc05
print messages about reading potential files only on MPI rank 0
2020-07-27 06:19:35 -04:00
da66516dec
use references when creating styles
2020-07-13 09:40:58 -04:00
1e6e237883
avoid bogus error exit when openting potential files without units
2020-06-29 11:58:26 -04:00
24c3f1f752
fix logic bug triggering failures to read files without UNITS: tag
2020-06-26 07:21:10 -04:00
4824c4608c
add unit conversion checking support to Force::open_potential()
2020-06-25 12:22:29 -04:00
37a0999826
add units metadata check to legacy potential file reading method
2020-06-16 06:36:26 -04:00
586f2c00b0
add missing linefeed character
2020-06-07 10:13:35 -04:00
4f804f58e3
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 16:41:05 -04:00
7df387f7d5
Merge remote-tracking branch 'origin/master' into refactor-table-reading
2020-06-05 12:09:57 -04:00
f547d66104
Merge branch 'master' into more-fmtlib-and-string
...
# Conflicts:
# src/write_restart.cpp
2020-06-05 11:13:44 -04:00
4a6d3bc0e0
Move common potentials opening code to utils
2020-06-04 17:18:28 -04:00
4b58e33b1e
remove local buffer for error message in Force class
2020-06-04 15:24:10 -04:00
b27ef02bc2
no local buffers and snprintf() in a bunch of style creation functions
2020-06-04 14:36:56 -04:00
dd11fb3964
remove .c_str() and simplify output in several places
2020-06-03 16:37:30 -04:00
b5b71bbb92
(re-)add example uses of {fmt}
2020-05-26 15:16:35 -04:00
9e7ca428aa
whitespace cleanup: remove (evil) tabs
2019-11-03 11:01:42 -05:00
25b114eeb4
avoid compilation failure without installed packages
2019-10-14 07:56:37 -04:00
29574eaa45
added "likewise" as suggested by @sjplimp
2019-10-11 17:19:47 +02:00
7bf2b99785
print warnings if force styles and topology data are inconsistent
...
print a warning if there are bonds/angles/dihedrals/impropers in the
bond topology, but no corresponding style defined.
print an additional warning when special bonds scaling factors
for this kind of interaction is not 1.0 and thus the neighbor list
for pair styles may be affected, too.
2019-10-11 16:18:02 +02:00
7967cb1133
put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
2019-07-03 06:16:16 -04:00
96744c4933
more include file cleanup
2019-06-30 15:53:17 -04:00
