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71 Commits

Author SHA1 Message Date
Karl Hammond 55dafc110d
Unit tests and some off-by-one errors 2022-10-28 19:09:31 -05:00
Karl Hammond 624e230f4d
several bugs fixed; unit tests updated 2022-10-28 00:51:04 -05:00
Karl Hammond e68efc039f
Resolved merging conflicts in three files 2022-10-25 14:37:33 -05:00
Karl Hammond 785b46e57b
Implemented lmp_gather_bonds, lmp_find_*_neighlist, lmp_neighlist_num_elements, and their unit tests and documentation 2022-10-24 01:00:48 -05:00
Karl Hammond 112d616e57
unit tests for has_style, style_count, and style_name; added them to docs 2022-10-20 23:22:43 -05:00
Karl Hammond 60318a5a26
Refactor Fortran properties test into configuration; implemented several configuration functions and wrote unit tests for them; implemented missing unit tests 2022-10-20 20:24:59 -05:00
Karl Hammond 34121e5545
Implemented decode_image_flags and its unit test; updated documentation 2022-10-20 00:27:57 -05:00
Karl Hammond b51c50294e
implemented create_atoms and encode_image_flags and unit tests for them; added IMGMASK and friends to extract_setting and unit tests for them; wrote documentation for them 2022-10-19 18:40:12 -05:00
Karl Hammond 9a732ba513
Fortran implementation of create_atoms + unittests 2022-10-19 09:56:54 -05:00
Axel Kohlmeyer 61c649fccb
more strictly follow the Fortran 2003 standard requirements 2022-10-17 18:49:04 -04:00
Axel Kohlmeyer d8ab00ea78
add CMake check that will refuse compilation of unit tests or skip tests 
This is mainly because the default compilers on RHEL/CentOS 7.x are
not sufficient to compile googletest. Also some Fortran module test
requires a working F90 module and others are more recent Fortran compiler.
 2022-10-17 18:11:30 -04:00
Axel Kohlmeyer 46a72f685c
address portability issues to the flang LLVM Fortran 2018 compiler 2022-10-16 11:48:18 -04:00
Karl Hammond 3a4d4b0756 Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering 2022-10-05 14:30:30 -05:00
Karl Hammond e3b5514b62 I just learned that FORALL is obsolescent in Fortran 2018; removed 2022-10-05 14:30:02 -05:00
Axel Kohlmeyer 80da4c307c
silence compiler warnings, avoid integer or buffer overflows 2022-10-05 10:52:17 -04:00
Axel Kohlmeyer b0e3c2a440
retrieving the error message clears the error status 2022-10-04 09:16:15 -04:00
Axel Kohlmeyer bc6e42a610
add more extensive whitespace checking for fortran and unittests 2022-10-04 04:11:39 -04:00
Axel Kohlmeyer d7d2802061
remove intentional false positive 2022-10-03 23:51:21 -04:00
Axel Kohlmeyer 4e9b97d5cb
make capitalization and whitespace fortran coding style more consistent 2022-10-03 23:49:17 -04:00
Axel Kohlmeyer 647c5e3572
apply clang-format 2022-10-03 23:19:59 -04:00
Axel Kohlmeyer af3d618f47
complete implementation of looking up last error message and include test 2022-10-03 23:18:44 -04:00
Karl Hammond fcf415d0b1 Skipped scatter/gather tests when sizeof(tagint) is 8 2022-10-03 18:01:33 -05:00
Axel Kohlmeyer 02158516f2
use large string buffers to avoid truncation 2022-10-03 17:58:14 -04:00
Karl Hammond aff58465f2 Reimplemented absolute_path using platform::path_join for portability 2022-10-03 15:15:15 -05:00
Axel Kohlmeyer 658df50e97
make getenv style variable test fully portable 2022-10-03 09:37:05 -04:00
Karl Hammond dc5324c1db Updated unit tests to use keepstuff; whitespace fixes 2022-10-02 21:26:42 -05:00
Karl Hammond db9b59c269 Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits 2022-10-02 20:32:42 -05:00
Karl Hammond c5c21bb36c Implemented, tested, and documented gather_atoms and variants; added RST docs for lammps_scatter_atoms and lammps_gather_atoms and variants (library.cpp); checked for missing atom map in lammps_gather_atoms_subset; fixed bug in keepstuff.f90; fixed docs for extract_variable 2022-10-02 15:28:10 -05:00
Karl Hammond 2f5e0646d9 Fixed typo in test_fortran_properties 2022-09-30 21:55:50 -05:00
hammondkd a323e09822
Merge branch 'lammps:develop' into fortran-further-tinkering 2022-09-30 19:40:32 -05:00
Karl Hammond d301ff9961 Added set_variable and a test for it 2022-09-30 18:31:18 -05:00
Karl Hammond 756d24ff9e Implemented vector-style variables in C, Python, and Fortran APIs; unit test and more for Fortran/extract_variable 2022-09-30 16:02:26 -05:00
Karl Hammond 8ee17edcab Implemented more unit tests; stuck on atomfile 2022-09-29 23:39:39 -05:00
Karl Hammond a7071fea78 Wrote docs for extract_fix,extract_variable; fixed python so it knows about string variables; doc typo fixes; part of extract_variable unit test 2022-09-29 19:28:15 -05:00
Axel Kohlmeyer c068c226cc
consolidate fortran test keeper modules into a single module 2022-09-29 09:47:40 -04:00
Karl Hammond 1d4297e2dd Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix 2022-09-28 22:09:26 -05:00
Axel Kohlmeyer 7fe9d087db
move reusable fortran modules to keep data to a separate file 2022-09-27 14:01:01 -04:00
Axel Kohlmeyer 256f385be4
avoid race condition 2022-09-27 13:20:39 -04:00
Karl Hammond 2072e08624 added get_last_error_message; still working on its unit test 2022-09-26 21:56:03 -05:00
Karl Hammond 1072a5bda2 Added unit test for has_error 2022-09-26 09:21:41 -05:00
Karl Hammond 28d84b4fcb Missed wrap_extract_compute.cpp in prior commit 2022-09-26 08:57:32 -05:00
Karl Hammond bada1fb348 Finished extract_compute and its unit tests and documentation 2022-09-25 23:54:18 -05:00
Karl Hammond 26e269aacd continued ork on extract_compute unit tests 2022-09-24 12:04:27 -05:00
Karl Hammond 69627eee8d Merged with fortran-tinkering 2022-09-23 22:11:24 -05:00
Karl Hammond cc0fc01d1c Implemented extract_compute and started writing unit test for it 2022-09-23 16:23:51 -05:00
Axel Kohlmeyer 0f2a7d3f33
Merge branch 'develop' into fortran-tinkering 2022-09-23 12:41:39 -04:00
Karl Hammond 5f5397f61b Added unit tests for x and v 2022-09-22 22:23:31 -05:00
Karl Hammond ae4404201f Forgot to add the unit test files to the commit.... 2022-09-22 19:55:10 -05:00
Karl Hammond aff5200ded Implemented extract_atom, updated docs, added some unit tests 2022-09-22 19:16:15 -05:00
Axel Kohlmeyer 72fab8d5f5
must depend on libflammps so that there is no race condition 2022-09-18 16:35:28 -04:00