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955 Commits

Author SHA1 Message Date
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
Axel Kohlmeyer 0aa64eaf14
portability improvement. replace POSIX-only functionality. 2021-04-24 07:14:29 -04:00
Axel Kohlmeyer e980d17882
reuse existing code. add tests for write_data 2021-04-24 07:14:04 -04:00
Axel Kohlmeyer 2c4017d3ac
add test for write_dump cfg 2021-04-24 07:13:26 -04:00
Axel Kohlmeyer 9e7d26351d
tweak epsilon for GPU package tests 2021-04-24 07:13:06 -04:00
Axel Kohlmeyer 6a9b441331
add tests for writing restart files 2021-04-24 01:22:23 -04:00
Axel Kohlmeyer cf81f72aad
more tests for tokenizer classes 2021-04-24 01:22:06 -04:00
Axel Kohlmeyer 8c50f56548
add unit test for TextFileReader class 2021-04-24 00:31:46 -04:00
Axel Kohlmeyer 9cdd926763
remove excess quotes 2021-04-23 19:19:41 -04:00
Axel Kohlmeyer a438c2bc7b
tweak unit test YAML epsilon values for GPU mixed precision tests to pass 2021-04-23 05:43:03 -04:00
Axel Kohlmeyer a49d783e16
check formatting and multiple arguments when using utils::logmesg() 2021-04-22 05:44:35 -04:00