929734ce45
Merge remote-tracking branch 'github/develop' into amoeba-ak
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# Conflicts:
# doc/src/Commands_pair.rst
# src/memory.h
2022-04-28 20:08:18 -04:00
89195363d6
whitespace
2022-04-18 21:20:13 -04:00
f8f2b9542e
sync with current develop
2022-04-18 17:29:23 -06:00
69d9c5187e
refactor group access, enable and apply clang-format
2022-04-15 15:29:43 -04:00
74f2b67b1a
no if statement required before delete[]
2022-04-10 19:55:24 -04:00
200b4f13c7
use dynamic cast instead of c-style cast when casting from base type to derived class
2022-04-10 18:18:06 -04:00
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
b2b807f9b9
initial version of AMOEBA/HIPPO force field files
2021-08-25 13:53:31 -06:00
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
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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
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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()
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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
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# 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
