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26263 Commits

Author SHA1 Message Date
Axel Kohlmeyer 68160e3f22
switch to 100 chars columnwidth and apply clang-format to a few .cpp files 2021-05-11 22:11:41 -04:00
Axel Kohlmeyer d8291eea7b
Merge branch 'master' into prepare-clang-format 
# Conflicts:
#	src/MOLECULE/bond_fene.h
#	src/MOLECULE/bond_fene_expand.h
 2021-05-11 21:49:48 -04:00
Axel Kohlmeyer ee546e2fa3
Merge pull request #2758 from akohlmey/collected-small-changes 
Collected small changes and fixes for the next patch release
 2021-05-11 19:31:12 -04:00
Axel Kohlmeyer 8f917b509b
add test for querying the operating system info 2021-05-11 15:24:04 -04:00
Axel Kohlmeyer fbe9240cf3
add python unit test for GPU capabilities 2021-05-11 15:17:43 -04:00
Axel Kohlmeyer 228711f59b
add GPU device query functions to library interface and its wrappers 2021-05-11 14:59:49 -04:00
Axel Kohlmeyer ead311adf8
replace variable length array on stack with std::unique_ptr() 
this closes #2757
 2021-05-11 13:42:47 -04:00
Axel Kohlmeyer af6eae29d4
reformat else statements 2021-05-11 13:42:34 -04:00
Axel Kohlmeyer 883d55f416
skip running GPU test if there is no viable GPU device 2021-05-11 13:42:25 -04:00
Axel Kohlmeyer 1ae21f46ab
revert change that introduced a bug 2021-05-11 13:42:08 -04:00
Richard Berger ecc9658cca
Add context manager code to PyLammps 2021-05-10 19:19:26 -04:00
Richard Berger 985fe9cd31
Use fmt::gmtime in timer.cpp 2021-05-10 19:09:44 -04:00
Richard Berger 0260674698
Update .lgtm.yml 2021-05-10 18:54:53 -04:00
Richard Berger b4539fdac2
Update CodeQL configuration 2021-05-10 18:54:01 -04:00
Richard Berger e1b2235d36
Update py_nve.py 2021-05-10 18:42:27 -04:00
Richard Berger 85acf0b067
Remove unused imports 2021-05-10 18:42:27 -04:00
Richard Berger 67660197a6
Add missing configuration file for LGTM 2021-05-10 18:42:27 -04:00
Richard Berger 38eb0fa29d
Python: add context manager implementation 2021-05-10 18:42:27 -04:00
Richard Berger f375aab2c5
Correct test name 2021-05-10 18:42:27 -04:00
Richard Berger feb0a49f2f
Python: Make NeighList a subclass of object 2021-05-10 18:42:27 -04:00
Richard Berger 51847f70f2
Use fmt::localtime() in info.cpp 2021-05-10 18:42:26 -04:00
Axel Kohlmeyer a687868c69
finalize available GPU hardware introspection functions 2021-05-10 16:34:27 -04:00
Axel Kohlmeyer 3eef759bb1
Merge pull request #2749 from akohlmey/varargs-message-warning 
Make warning and info messages vararg compatible and implement "thermo_modify warn"
 2021-05-10 13:41:23 -04:00
Axel Kohlmeyer 5895e960cb
Merge pull request #2753 from akohlmey/update-pair-polymorphic 
Refactor pair style polymorphic to use the TabularFunction class shared with pair style bop
 2021-05-10 12:58:49 -04:00
Axel Kohlmeyer fbdcfb2f72
preliminary interface to detect whether a viable GPU is present 2021-05-10 09:16:51 -04:00
Axel Kohlmeyer de3a49ac4f
silence codeql warnings 2021-05-10 03:48:55 -04:00
Axel Kohlmeyer c91563b797
avoid uninitialized data issues detected by valgrind 2021-05-10 03:37:20 -04:00
Axel Kohlmeyer 0a1c2b2a23
update false positives 2021-05-09 23:11:20 -04:00
Axel Kohlmeyer 54b7baea7b
more codeql recommendations 2021-05-09 20:25:20 -04:00
Axel Kohlmeyer 92fe1373a5
fix bug 2021-05-09 20:24:22 -04:00
Axel Kohlmeyer 69a92a3e00
apply some codeql recommendations 
- remove unused imports
- avoid overlaps of variable names with keywords
- make some exception processing more explicit
 2021-05-09 19:52:31 -04:00
Axel Kohlmeyer 6d9309b76d
remove dead code 2021-05-09 17:44:23 -04:00
Axel Kohlmeyer bffee8dd6a
silence compiler warning 2021-05-09 17:44:12 -04:00
Axel Kohlmeyer c9470c6baf
update includes 2021-05-09 11:33:53 -04:00
Axel Kohlmeyer 48a425718a
remove dead code 2021-05-09 05:58:54 -04:00
Axel Kohlmeyer 6cf85e0ae3
replace variable length array with explicit new/delete 2021-05-09 05:58:46 -04:00
Axel Kohlmeyer c1891dca82
explicitly set vstring to None in case of exceptions 2021-05-09 05:58:20 -04:00
Axel Kohlmeyer a4ea858bc2
prevent overflow of memory usage accounting 2021-05-09 00:46:49 -04:00
Axel Kohlmeyer 10d7a9f553
Merge pull request #2756 from akohlmey/collected-small-changes 
Collected small changes and bugfixes for the next patch release
 2021-05-09 00:03:17 -04:00
Axel Kohlmeyer 299ad3b37d
work around bogus device overhead info in OpenCL 2021-05-08 23:43:15 -04:00
Axel Kohlmeyer 30068d4599
make the output more fortran-like 2021-05-07 20:14:28 -04:00
Richard Berger 86d4ec7a45
Replace localtime() with thread-safe fmt::localtime() 2021-05-07 19:53:18 -04:00
Axel Kohlmeyer b6b70b2033
small tweak 2021-05-07 19:51:13 -04:00
Axel Kohlmeyer d70932bcdd
add note about cases where the number of warnings can be larger than the limit 2021-05-07 19:46:25 -04:00
Axel Kohlmeyer c45008d803
avoid possible deadlock scenario in fix deposit and fix pour 2021-05-07 19:11:21 -04:00
Axel Kohlmeyer aa157e53c3
make consistent with the rest of LAMMPS 2021-05-07 19:10:36 -04:00
Axel Kohlmeyer 9d40f85919
address spelling issues 2021-05-07 18:46:01 -04:00
Axel Kohlmeyer ad15af0d7f
rename MY_CBRT2 to MY_CUBEROOT2 2021-05-07 18:43:21 -04:00
Axel Kohlmeyer f43b7e0840
update and clarify documentation of thermo_modify warn 2021-05-07 18:42:45 -04:00
Richard Berger 8b8f06db63
Simplify unittest-macos.yml 2021-05-07 17:11:13 -04:00