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
34121e5545
Implemented decode_image_flags and its unit test; updated documentation
2022-10-20 00:27:57 -05:00
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
9a732ba513
Fortran implementation of create_atoms + unittests
2022-10-19 09:56:54 -05:00
61c649fccb
more strictly follow the Fortran 2003 standard requirements
2022-10-17 18:49:04 -04:00
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
46a72f685c
address portability issues to the flang LLVM Fortran 2018 compiler
2022-10-16 11:48:18 -04:00
3a4d4b0756
Merge branch 'fortran-further-tinkering' of github.com:hammondkd/lammps into fortran-further-tinkering
2022-10-05 14:30:30 -05:00
e3b5514b62
I just learned that FORALL is obsolescent in Fortran 2018; removed
2022-10-05 14:30:02 -05:00
80da4c307c
silence compiler warnings, avoid integer or buffer overflows
2022-10-05 10:52:17 -04:00
b0e3c2a440
retrieving the error message clears the error status
2022-10-04 09:16:15 -04:00
bc6e42a610
add more extensive whitespace checking for fortran and unittests
2022-10-04 04:11:39 -04:00
d7d2802061
remove intentional false positive
2022-10-03 23:51:21 -04:00
4e9b97d5cb
make capitalization and whitespace fortran coding style more consistent
2022-10-03 23:49:17 -04:00
647c5e3572
apply clang-format
2022-10-03 23:19:59 -04:00
af3d618f47
complete implementation of looking up last error message and include test
2022-10-03 23:18:44 -04:00
fcf415d0b1
Skipped scatter/gather tests when sizeof(tagint) is 8
2022-10-03 18:01:33 -05:00
02158516f2
use large string buffers to avoid truncation
2022-10-03 17:58:14 -04:00
aff58465f2
Reimplemented absolute_path using platform::path_join for portability
2022-10-03 15:15:15 -05:00
658df50e97
make getenv style variable test fully portable
2022-10-03 09:37:05 -04:00
dc5324c1db
Updated unit tests to use keepstuff; whitespace fixes
2022-10-02 21:26:42 -05:00
db9b59c269
Implemented scatter_atoms and scatter_atoms_subset + unit tests + documentation + typos/edits
2022-10-02 20:32:42 -05:00
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
2f5e0646d9
Fixed typo in test_fortran_properties
2022-09-30 21:55:50 -05:00
a323e09822
Merge branch 'lammps:develop' into fortran-further-tinkering
2022-09-30 19:40:32 -05:00
d301ff9961
Added set_variable and a test for it
2022-09-30 18:31:18 -05:00
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
8ee17edcab
Implemented more unit tests; stuck on atomfile
2022-09-29 23:39:39 -05:00
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
c068c226cc
consolidate fortran test keeper modules into a single module
2022-09-29 09:47:40 -04:00
1d4297e2dd
Implemented extract_fix, extract_variable, flush_buffers; unit test for extract_fix
2022-09-28 22:09:26 -05:00
7fe9d087db
move reusable fortran modules to keep data to a separate file
2022-09-27 14:01:01 -04:00
256f385be4
avoid race condition
2022-09-27 13:20:39 -04:00
2072e08624
added get_last_error_message; still working on its unit test
2022-09-26 21:56:03 -05:00
1072a5bda2
Added unit test for has_error
2022-09-26 09:21:41 -05:00
28d84b4fcb
Missed wrap_extract_compute.cpp in prior commit
2022-09-26 08:57:32 -05:00
bada1fb348
Finished extract_compute and its unit tests and documentation
2022-09-25 23:54:18 -05:00
26e269aacd
continued ork on extract_compute unit tests
2022-09-24 12:04:27 -05:00
69627eee8d
Merged with fortran-tinkering
2022-09-23 22:11:24 -05:00
cc0fc01d1c
Implemented extract_compute and started writing unit test for it
2022-09-23 16:23:51 -05:00
0f2a7d3f33
Merge branch 'develop' into fortran-tinkering
2022-09-23 12:41:39 -04:00
5f5397f61b
Added unit tests for x and v
2022-09-22 22:23:31 -05:00
ae4404201f
Forgot to add the unit test files to the commit....
2022-09-22 19:55:10 -05:00
aff5200ded
Implemented extract_atom, updated docs, added some unit tests
2022-09-22 19:16:15 -05:00
72fab8d5f5
must depend on libflammps so that there is no race condition
2022-09-18 16:35:28 -04:00
72573987fa
I wrote unit tests for all the Fortran interface commands in this pull request
2022-09-14 21:07:32 -05:00
56304fe939
move check for Fortran Compiler validity
2022-09-13 11:24:20 -04:00
7a97b25c8d
must link with -lgfortran when using flang
2022-09-12 17:02:06 -04:00
5b0a9cea99
use ISO_C_BINDING compatible return type
2022-08-06 20:43:04 -04:00
a9aa462a60
use alternate way to incorporate the module via "include" in the source code
2022-08-06 18:47:31 -04:00
