46768d0ff3
Correctly build argv with nullptr at the end
2023-11-08 09:18:58 -07:00
ecb28e8e2e
Merge branch 'develop' into cmake-3.16
2023-08-04 04:26:30 -04:00
378ef4b23e
require CMake version 3.16
2023-06-30 22:59:41 -04:00
fc365d3d5f
Merge branch 'develop' into always-exceptions
2023-06-22 10:53:36 -04:00
57f82924f5
Merge branch 'develop' into collected_small_changes
2023-06-14 18:24:18 -04:00
0314c9892c
silence compiler warnings
2023-06-14 10:26:38 -04:00
92e069b19d
add fortran unit tests for lammps_last_thermo
2023-06-10 21:36:56 -04:00
e1df51969d
Merge branch 'develop' into always-exceptions
2023-04-25 09:08:21 -04:00
08bf9e2513
apply clang-format
2023-04-16 12:35:41 -04:00
5f4a80d41f
remove obsolete unittest code specific to handling the case of lammps exceptions disabled
2023-04-16 12:34:47 -04:00
98efb19e79
simplify and modernize. apply clang-format.
2023-04-16 12:23:42 -04:00
a7460445bb
simplify and modernize. apply clang-format.
2023-04-16 12:14:59 -04:00
f717debbd4
use same main() function as with c-library interface.
2023-02-02 21:16:20 -05:00
8a0e9f6018
add tests for gathering angles, dihedrals, impropers from fortran
2023-02-02 20:58:47 -05:00
5797ba5bcf
convert Fortran version of lammps_gather_bonds() test to be similar to C version
2023-02-02 19:10:51 -05:00
7172d1bdd1
correct syntax error
2023-02-01 03:53:32 -05:00
2a18c76361
preparations for unit tests of the Fortran module
2023-01-30 00:06:30 -05:00
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
