df9f0e244b
add false positive
2020-09-14 17:18:14 -04:00
5634dd4394
correct formatting of examples
2020-09-14 17:15:53 -04:00
b1e0990c46
update lammps config settings calls example
2020-09-14 17:11:27 -04:00
f70717710e
fix for zstd support. add styles to list at top and document .zst extension requirement
2020-09-14 17:07:09 -04:00
a1b2f82107
test for exceptions add example
2020-09-14 17:01:28 -04:00
4185608e92
complete testing for LAMMPS configuration queries
2020-09-14 14:56:56 -04:00
b455812434
more tests for properties and configuration
2020-09-14 14:25:17 -04:00
f5e9804557
cosmetic
2020-09-14 14:24:34 -04:00
6315b277c8
Revert commit 14dfd3876a which walked-back
...
the NULL->nullptr changes for lib/awpmd.
Then, hand-applied a minor cleanup to comments, ala Axel's changes to the
rest of the codebase.
2020-09-14 12:05:46 -06:00
430d151660
Revert commit 05d41cd50d which walked-back
...
the NULL->nullptr changes for lib/poems.
Then, hand-applied a minor cleanup to comments, ala Axel's changes to the
rest of the codebase.
2020-09-14 12:05:46 -06:00
58a17532bf
fix up some comments
2020-09-14 12:05:45 -06:00
ec1fe4e445
update molfile plugin headers with latest versions from VMD
2020-09-14 12:05:45 -06:00
a57a5c76a5
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-14 12:05:45 -06:00
96f0e7e0d0
T2345: Walking back nullptr changes in #defines in STUBS/mpi.h
2020-09-14 12:05:45 -06:00
96b01f2383
T2345: Walking back nullptr changes to lib/awpmd
2020-09-14 12:05:45 -06:00
ed57554e18
T2345: Replace instances of NULL with nullptr
...
revert lib/poems to remove nullptr changes.
Walking back changes to lib as needed.
2020-09-14 12:05:44 -06:00
f524fa758d
T2345: Replace instances of NULL with nullptr
...
Per guidance from Axel, revert lib/kokkos and lib/colvars
to remove nullptr changes.
2020-09-14 12:05:44 -06:00
9a5d8fd18b
Manually resolve two rebase conflicts.
2020-09-14 12:04:51 -06:00
50b80e078d
Merge pull request #2354 from stanmoore1/qeq_refactor
...
small fix qeq/reax refactoring for base and accelerated variants
2020-09-14 12:18:32 -04:00
ac040dc85f
update prototype to allow constant strings
2020-09-14 12:17:49 -04:00
f4601235c9
add tests for lammps configuration introspection via library interface
2020-09-14 12:17:24 -04:00
155e7de859
fix bug in lammps_has_style()
2020-09-14 12:16:53 -04:00
a5740d75cf
add missing option
2020-09-14 09:27:49 -04:00
3655919c7c
tweak minimize summary output format
2020-09-14 09:09:22 -04:00
cc86214fe2
take back too eager change
2020-09-13 17:20:29 -04:00
2438f38afc
skip test if atom style is missing
2020-09-13 17:12:21 -04:00
96a5585d65
use more const char pointers
2020-09-13 17:12:11 -04:00
a2fc33b419
update c-library tests
2020-09-13 17:02:32 -04:00
de49325c0f
add properties example
2020-09-13 17:00:08 -04:00
fcb38354dc
import adapted example input deck
2020-09-13 16:47:29 -04:00
39255da6ae
use common main function that allows handling of common command line flags.
2020-09-13 16:46:59 -04:00
5a0623595b
make char * argument of lammps_get_thermo() const
2020-09-13 16:46:13 -04:00
b702298e83
fix typo
2020-09-12 19:06:58 -04:00
da0cdb0de4
update formatting of keyword summary
2020-09-12 19:06:30 -04:00
eda04dac98
update conventions and guidelines about C++ standard and requirements
2020-09-12 15:13:23 -04:00
93a0d4c096
fix up some comments
2020-09-12 14:26:34 -04:00
bc850bcd97
update molfile plugin headers with latest versions from VMD
2020-09-12 14:04:23 -04:00
1597cd5dcb
T2345: After examining comments changed by batch conversion of NULL
...
to nullptr, I've corrected a small number where it seemed clear
that the previous NULL should have been either "NULL" (where the
code is looking for a string with that value), or null char / null byte
(where the comment is talking about the char/byte that terminates
a c-style string).
Also changed 6 places where the batch change had changed 'NULL ptr'
to 'nullptr ptr'. Now they simply say 'nullptr'.
2020-09-12 09:34:39 -06:00
9f0354f816
T2345: Walking back nullptr changes in #defines in STUBS/mpi.h
2020-09-12 09:34:39 -06:00
14dfd3876a
T2345: Walking back nullptr changes to lib/awpmd
2020-09-12 09:34:39 -06:00
05d41cd50d
T2345: Replace instances of NULL with nullptr
...
revert lib/poems to remove nullptr changes.
Walking back changes to lib as needed.
2020-09-12 09:34:39 -06:00
13be8085e5
T2345: Replace instances of NULL with nullptr
...
Per guidance from Axel, revert lib/kokkos and lib/colvars
to remove nullptr changes.
2020-09-12 09:34:39 -06:00
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
69962b4de5
add test for MSM kspace without periodic boundaries
2020-09-12 11:10:38 -04:00
3368eb79d8
fix issue with local variable shadowing a global variable
2020-09-12 11:10:12 -04:00
d7500c3e5a
MSM output format tweaks
2020-09-12 11:09:33 -04:00
16d2fef5ad
add check that shrinkwrap boundaries are not use when reading a data file while a MSM kspace style is defined
2020-09-12 11:06:20 -04:00
4a8d6016e4
Update docs
2020-09-11 22:49:44 -06:00
828ce84df5
add check for number of local atom indices overflowing neighbor lists for molecular systems
2020-09-11 22:09:09 -04:00
bc1b876a3d
make fix widom errors and test output consistent with the fix name capitalization
2020-09-11 19:29:17 -04:00
