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
c47b16c358
cosmetic
2022-10-14 05:08:24 -04:00
fbc0e02cb2
cosmetic
2022-10-14 04:48:54 -04:00
2d236b07ce
need to skip tests if MOLECULE package is missing
2022-10-14 04:47:41 -04:00
ec1c6eba11
we cannot test the Pizza.py dump class without the MOLECULE package
2022-10-14 04:46:49 -04:00
0a8dfb73da
make lammps_config_has_package() accessible in Python module
2022-10-14 04:46:32 -04:00
8b6c93cb11
silence compiler warning
2022-10-14 04:46:05 -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
723255bf7e
Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
2022-10-05 10:52:36 -04:00
80da4c307c
silence compiler warnings, avoid integer or buffer overflows
2022-10-05 10:52:17 -04:00
8be7634b5f
Merge branch 'collected-small-changes' into pair-zero-full
2022-10-04 14:36:02 -04:00
7f90e43d0a
must skip test for pair style list, if MISC package is not available
2022-10-04 14:34:52 -04:00
74705c8111
port error check test from fortran wrapper to c-library interface test
2022-10-04 09:27:52 -04:00
b0e3c2a440
retrieving the error message clears the error status
2022-10-04 09:16:15 -04:00
3ff203b705
add unit test for pair style list comparing it to pair lj/cut + harmonic/morse bonds
2022-10-04 07:03:13 -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
ef3b01f340
add neighbor list access tests. now we can always test for a full list.
2022-10-03 18:14:08 -04:00
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
d711a51657
Merge remote-tracking branch 'github/develop' into fortran-further-tinkering
2022-10-03 09:37:52 -04:00
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
aac61cbabb
test more /chunk computes
2022-10-01 18:01:17 -04:00
1eedec11df
Merge branch 'test-compute-chunk' into collected-small-changes
2022-10-01 15:05:59 -04:00
3980344b67
add tests for compute property/chunk angmom/chunk ,com/chunk, dipole/chunk
2022-10-01 15:05:33 -04:00
b9cc150f44
add unit test for chunks
2022-10-01 10:39:23 -04:00
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
2538929d76
update tests for recent changes and with more death tests.
2022-09-30 15:06:46 -04:00
08acd321f1
add more dedicated tests for format style variables
2022-09-30 09:58:05 -04:00
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
6109090d40
Merge branch 'lammps:develop' into fortran-further-tinkering
2022-09-27 20:02:06 -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
be98b5a168
Merge pull request #3458 from Boogie3D/mliappy_unified
...
MLIAP Unified Interface
2022-09-26 20:33:17 -04:00
