c157b2dea2
add tests whether simple examples for coupling to the LAMMPS library can run
2022-10-29 03:46:52 -04:00
1de74508c3
Merge pull request #3475 from akohlmey/refactor-testing
...
Refactor computes and fixes to use array of structs instead of many index arrays
2022-10-27 17:07:52 -04:00
336ec056de
use googletest aliased targets consistently
2022-10-26 22:37:24 -04:00
d96bfcdf06
Merge branch 'develop' into refactor-testing
2022-10-24 20:07:58 -04:00
248b7383c7
Merge remote-tracking branch 'github/develop' into collected-small-changes
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# Conflicts:
# src/DIPOLE/pair_lj_cut_dipole_long.h
# src/OPENMP/fix_nvt_sllod_omp.h
# src/PHONON/fix_phonon.h
# src/SPIN/pair_spin_dipole_cut.h
# src/SPIN/pair_spin_dipole_long.h
# src/STUBS/mpi.h
# src/UEF/fix_nh_uef.h
# src/fix_nvt_sllod.h
# tools/coding_standard/homepage.py
2022-10-24 15:50:50 -04:00
3c4b0a0c04
expand homepage checker tool to check a few more folders and apply updates
2022-10-24 10:58:39 -04:00
6d8539e74f
tweak for portability
2022-10-21 15:42:11 -04:00
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
7d9076de4d
Merge remote-tracking branch 'github/develop' into refactor-testing
2022-10-14 07:29:38 -04:00
2bc0825e4a
refactor compute global/atom to use array of struct
2022-10-14 07:29:04 -04:00
874e1522e7
add test for compute reduce/chunk
2022-10-14 07:29:03 -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
93841b939e
add test for compute chunk/spread/atom and compute global/atom
2022-10-04 21:24:59 -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
