8e138161af
add more thorough checks on Fortran and MPI support for Fortran.
...
also works around issue with GNU Fortran 12 and later
2023-01-13 11:02:24 -05:00
b79f08b8d5
fix logic bug
2022-12-20 07:10:28 -05:00
9e45fba4c4
skip test where it causes an internal compiler error
2022-12-20 06:34:00 -05:00
c160eb7f11
clear memory before use
2022-12-19 20:52:15 -05:00
a44f5c8594
fix uninitialized memory access in fortran unit test. must have consumer to access compute
2022-12-19 20:29:52 -05:00
126f597e71
need no longer need to Fortran MPI library
2022-12-11 18:02:49 -05:00
c0a39dc7b8
add c wrapper to allow testing fortran interface w/o fortran MPI libs
2022-12-11 18:00:35 -05:00
0984b11cb4
skip gather_bonds test when atom style full is no available
2022-12-11 17:59:23 -05:00
162f2f9384
whitespace; versionadded tags
2022-12-04 00:27:48 -06:00
c0345845e8
unit test for gather and scatter; char* to const char* in library.*
2022-12-03 20:38:42 -06:00
b1664ce8ea
replaced unit 0 with error_unit
2022-12-02 00:00:57 -06:00
c2a0660112
Bug fix and unit tests for fix external-related commands
2022-12-01 23:49:17 -06:00
a87aff7b87
Fixed bug and wrote unit tests for fix_external_array functions
2022-11-30 22:48:29 -06:00
5f9956405a
Updated docs and wrote unit tests for lmp_set_fix_external_callback; fixed typos
2022-11-29 15:37:15 -06:00
3dcf5d70a8
must compare C vs. Fortran strings with trailing whitespace removed
2022-10-31 21:56:38 -04:00
131522f241
silence some more compiler warnings
2022-10-31 18:02:58 -04:00
23c22b4f4f
silence compiler warnings
2022-10-31 13:06:03 -04:00
c214a81526
increase portability and standard conformance
2022-10-31 13:05:53 -04:00
4c0b415487
Implied shape arrays for constants are not allowed in Fortran 2008 and later
2022-10-31 12:05:16 -04:00
55dafc110d
Unit tests and some off-by-one errors
2022-10-28 19:09:31 -05:00
624e230f4d
several bugs fixed; unit tests updated
2022-10-28 00:51:04 -05:00
e68efc039f
Resolved merging conflicts in three files
2022-10-25 14:37:33 -05:00
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
112d616e57
unit tests for has_style, style_count, and style_name; added them to docs
2022-10-20 23:22:43 -05:00
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
