a3f1c25537
Merge branch 'develop' into merge-develop
2022-11-28 09:16:50 +01:00
b2f680e4bc
update unit tests for pair style bugfixes
2022-11-23 12:26:11 -05:00
a098b16030
expand valid range of bond/angle style gaussian. update docs and tests.
2022-11-21 22:28:44 -05:00
045afe00d8
add tests for read_data add, and read_data with fix property/atom
2022-11-19 21:19:20 -05:00
15bf4a281d
documentation corrections
2022-11-17 11:48:13 -05:00
096a70363b
allow to check if Kokkos is active and retrieve number of threads and gpus
2022-11-17 11:31:34 -05:00
d4bd0a74a7
change "inline" keyword to "here" for consistency with the other uses
2022-11-11 22:05:35 -05:00
34a5093229
refactor handling of the python source command. document it and more limits.
2022-11-10 16:03:06 -05:00
4392b9c8cb
store LAMMPS version of restart, if initialized from restart file
2022-11-10 02:24:50 -05:00
64c9f7ffed
Merge branch 'develop' into electrode
2022-11-08 09:46:56 +01:00
d39d272b28
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2022-11-02 10:52:20 -04:00
1db5c4b89b
silence compiler warnings
2022-11-02 06:17:07 -04:00
edaefd4870
Merge branch 'develop' into collected-small-changes
2022-11-01 12:16:05 -04:00
a001707b22
Merge pull request #3503 from akohlmey/refactor-pair-only
...
Refactor handling of pair/only flag for GPU and KOKKOS
2022-11-01 12:14:59 -04:00
05aca2bced
Merge pull request #3507 from hammondkd/thermo_mod_range
...
Support thermo_modify format column index ranges
2022-11-01 05:46:04 -04:00
d3d83b45cb
adjust floating point error thresholds
2022-10-31 22:46:45 -04:00
b12c3b3587
must compare C vs. Fortran strings with trailing whitespace removed
2022-10-31 22:46:19 -04:00
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
135c6f24ad
Merge branch 'develop' into fortran-expansion
2022-10-31 17:57:33 -04:00
27a93f12d5
simplify and make test more specific
2022-10-31 15:00:37 -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
87590ad339
Merge branch 'lammps:develop' into fortran-expansion
2022-10-30 15:30:59 -05:00
c157b2dea2
add tests whether simple examples for coupling to the LAMMPS library can run
2022-10-29 03:46:52 -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
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
3545b491ee
Merge branch 'lammps:develop' into fortran-expansion
2022-10-27 14:15:47 -05:00
336ec056de
use googletest aliased targets consistently
2022-10-26 22:37:24 -04:00
e68efc039f
Resolved merging conflicts in three files
2022-10-25 14:37:33 -05:00
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
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
6d8539e74f
tweak for portability
2022-10-21 15:42:11 -04:00
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
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
