|
|
ace87d2bb8
|
Only printed out all the quantities being checked with verbose on
|
2024-02-01 17:21:30 -06:00 |
|
|
|
621a4e406f
|
Handled exception with the yaml load
|
2024-02-01 15:22:46 -06:00 |
|
|
|
911227a981
|
Cleaned up and expanded the set of examples being tested
|
2024-01-31 14:47:11 -06:00 |
|
|
|
b1688d4287
|
Merge branch 'upstream' into regression-tests
|
2024-01-31 13:48:49 -06:00 |
|
|
|
829708bd71
|
Allowed to specify example folders from arguments
|
2024-01-31 13:46:34 -06:00 |
|
|
|
e9dc5bafff
|
Improved failed test info
|
2024-01-31 13:06:04 -06:00 |
|
|
|
cfe6afe665
|
Used the absolute path for the lammps binary, no need for symbolic links
|
2024-01-31 11:03:23 -06:00 |
|
|
|
91d292fb7c
|
Tested with more example subfolders
|
2024-01-30 17:08:24 -06:00 |
|
|
|
293e930cb0
|
Expanded the tests for more subfolders, need to check if there is an existing log file with matching nprocs
|
2024-01-30 14:01:43 -06:00 |
|
|
|
c0fc4c8908
|
Cleaned up and tested with micelle and melt under examples
|
2024-01-30 13:07:57 -06:00 |
|
|
|
52de76d97b
|
Merge pull request #4015 from srtee/develop
add border information to Atom::add_custom and Atom::find_custom
|
2024-01-29 22:46:05 -05:00 |
|
|
|
6927934243
|
make estimated accuracy output more readable
|
2024-01-29 21:12:41 -05:00 |
|
|
|
153e30227e
|
Added function to extract output from an existing log file into a yaml data structure, working on in place testing
|
2024-01-29 18:07:21 -06:00 |
|
|
|
c43b10f952
|
Merge branch 'develop' into srtee_develop
|
2024-01-29 17:37:54 -05:00 |
|
|
|
ba4174f474
|
Added tolerances to the config file
|
2024-01-29 15:25:52 -06:00 |
|
|
|
87fd1c63df
|
whitespace
|
2024-01-29 15:52:04 -05:00 |
|
|
|
ef1857d50d
|
programming style updates
|
2024-01-29 15:48:30 -05:00 |
|
|
|
2ea200dc01
|
add ghost check to redID in pair_amoeba.cpp
|
2024-01-27 07:26:47 +10:00 |
|
|
|
7d53f8d1c5
|
Merge pull request #4054 from akohlmey/consolidate-sphere-omega-flag
Remove sphere_flag and replace with radius_flag and omega_flag as needed
|
2024-01-26 15:50:32 -05:00 |
|
|
|
40782fec09
|
fix spelling issues
|
2024-01-26 14:55:09 -05:00 |
|
|
|
6bfe0ca573
|
remove accidentally included file
|
2024-01-26 14:46:55 -05:00 |
|
|
|
e84adc630b
|
adjustements to atom_style doc page
|
2024-01-26 10:11:35 -07:00 |
|
|
|
4082ca077e
|
Merge branch 'develop' into consolidate-sphere-omega-flag
# Conflicts:
# src/compute_temp_sphere.cpp
|
2024-01-25 17:57:53 -05:00 |
|
|
|
3941baeda1
|
Merge pull request #4051 from akohlmey/collected-small-changes
Collected small changes and fixes
|
2024-01-25 17:55:13 -05:00 |
|
|
|
d7e8530503
|
Merge pull request #4058 from akohlmey/internal_variable_interface
Add function to library interfaces to set internal style variable values
|
2024-01-25 16:15:56 -05:00 |
|
|
|
1016e28f98
|
avoid redundant checks and accessing uninitialized data
|
2024-01-25 14:02:03 -05:00 |
|
|
|
9813abe428
|
whitespace
|
2024-01-25 12:49:01 -05:00 |
|
|
|
4134c82117
|
say more explicitly what the added function calls do
|
2024-01-25 12:47:06 -05:00 |
|
|
|
104af8bba4
|
simplify
|
2024-01-25 04:25:48 -05:00 |
|
|
|
6442e05988
|
even more define to static constexpr conversions
|
2024-01-25 02:17:28 -05:00 |
|
|
|
7cb907da58
|
remove unused variables
|
2024-01-24 21:19:25 -05:00 |
|
|
|
d2170cedec
|
rename functions to avoid overloading polymorph functions
|
2024-01-24 21:15:02 -05:00 |
|
|
|
a6261d75b9
|
some more define to static constexpr conversions
|
2024-01-24 21:14:19 -05:00 |
|
|
|
ebd493ea77
|
update atom_style command documentation
|
2024-01-24 16:11:29 -05:00 |
|
|
|
77e7a71ded
|
Fixed typo in NEB documentation (energy units --> dimensionless)
|
2024-01-24 14:52:42 -05:00 |
|
|
|
4a13fe68e0
|
add tests for new library APIs
|
2024-01-24 04:47:59 -05:00 |
|
|
|
7b210dd97e
|
add documentation for new library APIs to set variables and changes to the old API
|
2024-01-24 04:14:03 -05:00 |
|
|
|
c7a3571974
|
add library interface to Variable::internal_set()
|
2024-01-24 03:59:29 -05:00 |
|
|
|
7023723e05
|
remove accidentally added files
|
2024-01-23 21:23:36 -05:00 |
|
|
|
f7fdad8bc5
|
update external MDI library to version 1.4.26
|
2024-01-23 21:21:04 -05:00 |
|
|
|
039ad4f4ae
|
change Atom_KOKKOS::add_custom to match Atom, and tidy headers in atom.h
|
2024-01-22 15:11:52 +10:00 |
|
|
|
de35784c93
|
update cache action to v4
|
2024-01-21 21:16:33 -05:00 |
|
|
|
1f863cd4a3
|
simplify since constexpr should conver to FFT_SCALAR at compile time
|
2024-01-21 15:59:09 -05:00 |
|
|
|
12422ff510
|
replace defines with static constexpr declarations
|
2024-01-21 15:53:35 -05:00 |
|
|
|
a473d6f347
|
refactor dump code to no longer need access to internal Modify class data
|
2024-01-21 14:42:57 -05:00 |
|
|
|
fd0507bded
|
fix refactoring bug
|
2024-01-21 14:22:41 -05:00 |
|
|
|
6339dfad09
|
replace references to fix ave/spatial with correct equivalents
|
2024-01-21 12:24:38 -05:00 |
|
|
|
722452657c
|
avoid direct access to internal data of Modify class instance
|
2024-01-21 12:19:28 -05:00 |
|
|
|
35124fdef3
|
simplify and avoid direct access to the list of fixes in Modify
|
2024-01-21 11:50:29 -05:00 |
|
|
|
5b80899fa4
|
simplify and avoid direct access to the list of computes in Modify
|
2024-01-21 11:50:17 -05:00 |
|
