238730b13d
update epsilon
2020-09-15 09:55:58 -04:00
c6b6369d2d
fix bug in input script templates that would have the timestep setting overwritten by a units command
2020-09-15 09:46:57 -04:00
bc31486fd1
start tests for lammps_extract_global()
2020-09-15 09:27:07 -04:00
bb76215ef0
add library interface to retrieve memory usage info
2020-09-15 01:59:58 -04:00
4b64be77e0
consolidate memory allocation information into a single function (in Info)
2020-09-15 01:59:58 -04:00
0183e999c9
consistently return "memory_usage" as double.
2020-09-15 01:59:58 -04:00
39681acfa4
add cross reference
2020-09-14 21:03:39 -04:00
d27d4912af
test lammps_extract_settings()
2020-09-14 20:53:19 -04:00
1e54a9fcf1
complete tests for extracting and resetting the box
2020-09-14 20:27:29 -04:00
5c7f67201b
make naming more consistent
2020-09-14 20:27:10 -04:00
93bd851ab0
fix typo
2020-09-14 17:39:31 -04:00
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
