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965 Commits

Author SHA1 Message Date
Axel Kohlmeyer 95f713bd38
skip testing the fortran module if CMake cannot identify the fortran compiler 
this avoids compilation failure with the new llvm based flang (aka f18)
 2021-06-21 17:25:29 -04:00
Axel Kohlmeyer ddc596170e
Merge pull request #2803 from akohlmey/collected-small-changes 
Collected small changes
 2021-06-21 12:59:16 -04:00
Axel Kohlmeyer 2624e3fd8f
add unit test for pair style rann 2021-06-20 22:14:06 -04:00
Axel Kohlmeyer a4c8650d2a
plug memory leaks in USER-PACE 2021-06-20 21:29:49 -04:00
Axel Kohlmeyer 2ca0a4df98
add unit test for MLIAP SO3 descriptor 2021-06-13 17:45:00 -04:00
Axel Kohlmeyer 8b0a063059
must not test for bonded interactions without MOLECULE package 2021-06-06 18:37:14 -04:00
Axel Kohlmeyer fde2295685
add comments to suppress useless warnings from LGTM 2021-05-31 12:01:50 -04:00
Axel Kohlmeyer 58625d800e
also make CMake scripts in unittest tree consistent 2021-05-25 15:10:18 -04:00
Axel Kohlmeyer 2e6a0112d3
update URLs in some more files 2021-05-24 16:19:37 -04:00
Axel Kohlmeyer ba854ec7c3
changes required to cross-compile unit tests for windows 2021-05-23 01:46:14 -04:00
Axel Kohlmeyer 9483db9581
Merge branch 'prepare-clang-format' of github.com:akohlmey/lammps into prepare-clang-format 2021-05-14 17:21:18 -04:00
Axel Kohlmeyer 0f7a41590d
fix bug in lammps_reset_box() no-box check and error out when atoms exist 2021-05-13 12:46:43 -04:00
Axel Kohlmeyer 8617770592
Merge pull request #2511 from samueljmcameron/fix_bd_sphere 
Add USER-BROWNIAN package
 2021-05-12 13:51:42 -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 92c5951d6c
Update to latest changes from upstream 2021-05-11 17:49:03 -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 883d55f416
skip running GPU test if there is no viable GPU device 2021-05-11 13:42:25 -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
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 8fd0595f1b
update error class unit test 2021-05-05 18:18:05 -04:00
Axel Kohlmeyer ed45ef301f
add unit test for error class 2021-05-05 14:55:47 -04:00
Axel Kohlmeyer 18b066c034
seems we can use a tighter epsilon on the revised pair styles bop/polymorphic 2021-05-05 12:11:27 -04:00
Axel Kohlmeyer 2a903f85de
update unit test reference data 2021-05-05 12:02:32 -04:00
Axel Kohlmeyer 09684b776f
Merge pull request #2750 from akohlmey/update-bop 
Updated pair style bop
 2021-05-04 20:59:26 -04:00
Axel Kohlmeyer 9137c579ba
update bop unit tests 2021-05-04 00:07:49 -04:00
Axel Kohlmeyer 199e750eb1
small tweaks to pass unit tests on FreeBSD 2021-05-03 16:33:04 -04:00
Axel Kohlmeyer 69224ea682
must skip this test if USER-OMP is installed but OpenMP not enabled 2021-05-03 15:30:48 -04:00
Axel Kohlmeyer 16964e12bc
remove fragile OpenMP thread checks 2021-05-02 22:06:08 -04:00
Richard Berger a9ff9312d6
Merge remote-tracking branch 'origin/master' into varargs-log-error-functions 2021-04-28 18:13:31 -04:00
Axel Kohlmeyer 5d837a0641
update unit tests 2021-04-27 18:46:30 -04:00
Axel Kohlmeyer e2318e1710
add tests for new function 2021-04-27 16:13:57 -04:00
Axel Kohlmeyer cce54b6ba5
disable check failing due to inconsistent behavior on different platforms 2021-04-27 16:13:23 -04:00
Axel Kohlmeyer 5655523468
correct expected error message 2021-04-27 16:13:15 -04:00
Axel Kohlmeyer 57a7bd7186
adjust for changed CMake variable scope due to moving script code 2021-04-26 20:16:55 -04:00
Richard Berger 18215ff3e7
Merge remote-tracking branch 'origin/master' into more-unit-tests 2021-04-26 14:48:14 -04:00
Richard Berger 462f27d661
Use copy-and-swap in Tokenizers 
Ensures that the classes behave consistently when copied, moved, copy assigned,
and move assigned.
 2021-04-26 14:28:13 -04:00
Axel Kohlmeyer 6b04ebd617
Merge branch 'master' into varargs-log-error-functions 2021-04-26 13:27:58 -04:00
Axel Kohlmeyer 2c6fe2d0b5
add tests for the overloaded constructor using a file pointer 2021-04-26 12:12:45 -04:00
Axel Kohlmeyer beca3e5f0d
collect the full help message 2021-04-25 22:27:36 -04:00
Axel Kohlmeyer 4e25204296
add vararg versions of Error::all() and Error::one() plus unit tests 2021-04-25 19:04:49 -04:00
Axel Kohlmeyer 60c2d8ea5b
rather than replicate code, expand format to string and call original function 2021-04-25 18:33:37 -04:00
Axel Kohlmeyer ba4781bd82
restore old string matching as it works just as well (on my machine) 2021-04-25 01:14:57 -04:00
Axel Kohlmeyer b7088a14ae
use alternate way to compare strings 2021-04-25 00:45:10 -04:00
Axel Kohlmeyer ba5f531619
add some basic tests for the "processors" command 2021-04-25 00:44:51 -04:00
Axel Kohlmeyer 43325dca82
update/add tests about starting up LAMMPS 
- move the test checking the help message from the c++ library
  to running the executable and checking the output
- add a command line test for errors on invalid command line flags
- add a c++ library test checking if ntreads is set to 1 without OMP_NUM_THREADS
 2021-04-25 00:19:22 -04:00
Axel Kohlmeyer 539ab02365
provide more generic implementation of Comm::read_lines_from_file() in utils 2021-04-24 21:05:11 -04:00
Axel Kohlmeyer e6f57cdf2c
minor tweaks 2021-04-24 07:21:29 -04:00
Axel Kohlmeyer 66f690004d
correctly test move constructors 2021-04-24 07:14:49 -04:00