|
|
4637072a26
|
simplify
|
2023-01-30 00:08:51 -05:00 |
|
|
|
2a18c76361
|
preparations for unit tests of the Fortran module
|
2023-01-30 00:06:30 -05:00 |
|
|
|
f653ad7990
|
add unit tests for c-library interface
|
2023-01-29 14:13:28 -05:00 |
|
|
|
f0578bbf63
|
Merge branch 'develop'
|
2023-01-29 13:27:54 -05:00 |
|
|
|
d31595a36c
|
fixing unit tests in python-scatter-gather.py
|
2023-01-27 15:27:13 +02:00 |
|
|
|
755766220c
|
Include tests for gather_angles, gather_dihedrals & gather_impropers in python-scatter-gather.py
|
2023-01-27 10:28:28 +02:00 |
|
|
|
10ab0ffe19
|
Include tests for gather_angles, gather_dihedrals & gather_impropers in python-numpy.py
|
2023-01-27 09:59:28 +02:00 |
|
|
|
b48d483fd6
|
Merge branch 'develop' into msmeam-adr
# Conflicts:
# src/MEAM/pair_meam.cpp
|
2023-01-26 15:46:34 -05:00 |
|
|
|
18171af1ea
|
add a unit test for MS-MEAM
|
2023-01-26 15:28:34 -05:00 |
|
|
|
047e4eeebc
|
Auxiliary test methods for angles, dihedrals and impropers in python-numpy
|
2023-01-26 16:41:47 +02:00 |
|
|
|
f7ee47f47f
|
Auxiliary test methods for angles, dihedrals and impropers
|
2023-01-26 16:33:57 +02:00 |
|
|
|
650caa356f
|
update atom style tester for removed Atom class members
|
2023-01-21 05:28:14 -05:00 |
|
|
|
cf8414d2e4
|
cannot test PYTHON package if it is not installed
|
2023-01-19 21:00:54 -05:00 |
|
|
|
819ab9f2ff
|
portability improvements for Solaris/OpenIndiana
|
2023-01-19 17:36:02 -05:00 |
|
|
|
8f2c3cfda9
|
improve error messages for group command and more unit tests
|
2023-01-18 16:06:02 -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 |
|
|
|
a1f5d8420a
|
compile test for coupling to the LAMMPS library via fortran, check if it runs
|
2023-01-13 06:26:06 -05:00 |
|
|
|
8d42212f38
|
remove bogus tags
|
2023-01-12 05:33:51 -05:00 |
|
|
|
b3396f109b
|
Merge pull request #3589 from akohlmey/collected-small-fixes
Collected small fixes and changes
|
2023-01-09 19:07:03 -05:00 |
|
|
|
f3b14bc39c
|
Merge pull request #3576 from ndtrung81/dielectric-updates
Updates to the DIELECTRIC package
|
2023-01-09 16:25:24 -05:00 |
|
|
|
0d815a09a7
|
add unit test for custom zbl() function
|
2023-01-09 07:20:44 -05:00 |
|
|
|
52b84c9776
|
use_qscaled must be initialized in the constructor
|
2023-01-08 14:07:46 -05:00 |
|
|
|
6c914a7e37
|
add support for a custom zbl() function to lepton pair styles
|
2023-01-08 01:26:41 -05:00 |
|
|
|
79820945f6
|
correct computation of number of packages for unit test
|
2023-01-07 15:55:04 -05:00 |
|
|
|
3036f8d4c6
|
Conditionally support the CONFIGURE_DEPENDS flag for globbing of CMake 3.12 and later.
# Conflicts:
# cmake/Modules/Packages/COLVARS.cmake
|
2023-01-06 22:18:50 -05:00 |
|
|
|
6a8df032b6
|
Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
|
2023-01-06 21:55:10 -05:00 |
|
|
|
fbbe66c8bd
|
Merge branch 'develop' into lepton-package
|
2023-01-06 17:53:23 -05:00 |
|
|
|
f6d8df5706
|
add unit tests for lepton/coul
|
2023-01-06 13:07:55 -05:00 |
|
|
|
3f496905d6
|
Merge branch 'develop' into lepton-package
|
2023-01-06 00:44:28 -05:00 |
|
|
|
84b8f3caa0
|
remove bogus "extract" data from angle style amoeba test
|
2023-01-05 23:43:19 -05:00 |
|
|
|
66fff95455
|
add unit tests for fix deform and fix nvt with options
|
2023-01-05 23:01:52 -05:00 |
|
|
|
2ee523bcfd
|
update unit tests for bugfix in dihedral style table
|
2023-01-05 23:01:45 -05:00 |
|
|
|
a3d8cca25b
|
add unit test for the extract method of angle styles
|
2023-01-05 23:01:09 -05:00 |
|
|
|
6a20e35edf
|
update unit test inputs
|
2023-01-03 17:23:40 -05:00 |
|
|
|
b25eeb3b26
|
add unit tests for fix nvt/sllod
|
2023-01-01 12:56:44 -05:00 |
|
|
|
93689f40dd
|
fix compiler flags issue on Ubuntu18.04
|
2022-12-30 00:39:23 -05:00 |
|
|
|
064e1abd5b
|
Small tweaks to make Lepton test compile/link with MSVC
|
2022-12-29 22:22:45 -05:00 |
|
|
|
6c318b5e8e
|
fix typo
|
2022-12-29 21:17:36 -05:00 |
|
|
|
ec244dbad3
|
get lepton compiler flags without having to link its library twice
|
2022-12-29 20:09:42 -05:00 |
|
|
|
cae18d01a3
|
add unit tests for Lepton lib and LeptonUtils functions
|
2022-12-29 19:10:46 -05:00 |
|
|
|
307829ad10
|
add unit test for dihedral style lepton
|
2022-12-27 14:40:43 -05:00 |
|
|
|
9355b79b47
|
update dpd/ext styles in DPD-BASIC and OPENMP to correctly handle scaling for random force
|
2022-12-25 19:23:22 -05:00 |
|
|
|
be01ec2e07
|
document variable substitution
|
2022-12-24 05:53:18 -05:00 |
|
|
|
67f0c48781
|
add angle styles lepton and lepton/omp
|
2022-12-23 15:34:01 -05:00 |
|
|
|
f79d49ae64
|
Merge branch 'develop' into dpd-exclusions
|
2022-12-22 16:33:36 -05:00 |
|
|
|
a5ecef708f
|
correctly compute offsets. update unit test files.
|
2022-12-22 09:59:55 -05:00 |
|
|
|
3bb6e1ab19
|
Merge branch 'develop' into lepton-package
|
2022-12-22 04:45:51 -05:00 |
|
|
|
5da8242690
|
add bond style lepton
|
2022-12-22 02:13:51 -05:00 |
|
|
|
c64066eb21
|
simplify processing of expressions
|
2022-12-21 21:16:59 -05:00 |
|
|
|
969ac57256
|
make expression string compact and easier restartable by removing quotes and whitespace
|
2022-12-21 21:16:23 -05:00 |
|
