4b25eb1a34
small tweaks
2020-09-15 19:08:40 -04:00
88cee4ff09
the library interface is for calling from C, so switch nullptr in comments/docs back to NULL
2020-09-15 19:07:07 -04:00
a3765eb75b
Merge branch 'master' into library-progguide
2020-09-15 18:58:29 -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
f481a403bc
Merge pull request #2366 from akohlmey/msm-fix
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Apply alternate bugfix to KSpace style MSM that avoids grid level overflow
2020-09-15 16:22:19 -04:00
3dd3c6a2a5
redo fix for class member shadowing while avoiding overflowing levels
2020-09-15 14:48:55 -04:00
16749566f8
Revert "fix issue with local variable shadowing a global variable"
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This reverts commit 3368eb79d8
2020-09-15 14:42:00 -04:00
2165f6ed38
Merge pull request #2363 from akohlmey/consistent-memory-usage
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Make memory usage reporting consistent
2020-09-15 14:21:07 -04:00
baa49984c2
update comments
2020-09-15 14:19:40 -04:00
326d9f398c
Merge branch 'master' into iss2345
2020-09-15 14:06:16 -04:00
5cbb54b844
Merge branch 'iss2345' of github.com:eagunn/lammps into iss2345
2020-09-15 14:04:16 -04:00
b5832191d8
Merge pull request #2364 from akohlmey/force-test-bugfix
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Force style unit test template bugfix
2020-09-15 13:40:13 -04:00
5da50d64c9
reformulate
2020-09-15 12:32:43 -04:00
2f3c916a57
add unit test for lammps_memory_usage()
2020-09-15 12:29:03 -04:00
3576464268
Merge branch 'master' into consistent-memory-usage
2020-09-15 12:25:16 -04:00
165444004e
Merge pull request #2362 from akohlmey/library-progguide
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Updates to C-Library interface progammer guide and reference
2020-09-15 11:51:02 -04:00
c6bc21febf
Merge pull request #2361 from akohlmey/collected-small-changes
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Collected small changes for the next patch release
2020-09-15 11:28:25 -04:00
2f3c73217b
detect if dt has been changed from default and print warning if reset by units command
2020-09-15 10:50:44 -04:00
e30864431f
add test for missing quartic bond style
2020-09-15 10:12:18 -04:00
2794108837
don't update per-atom pair data if not available
2020-09-15 10:12:07 -04:00
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
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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
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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
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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
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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
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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
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small fix qeq/reax refactoring for base and accelerated variants
2020-09-14 12:18:32 -04:00
