b067880803
update code owners
2020-06-14 20:11:31 -04:00
753e2b00cf
potential file metadata may only be in the first line of a file.
2020-06-14 19:59:17 -04:00
b3a99f3165
add and document new "download" preset
2020-06-14 19:50:14 -04:00
149571873f
avoid illegal read after delete
2020-06-14 19:35:09 -04:00
2f5587da53
use std::string.empty() instead of comparing to ""
2020-06-14 17:25:20 -04:00
2a25fe16e7
fix delete[] vs. free() issue with pair styles eam/fs, eam/alloy, eim
2020-06-14 17:23:42 -04:00
7d9e0076c7
update some test yaml files
2020-06-14 17:01:28 -04:00
5d3f67dff4
Tweaked formulae for K
2020-06-14 13:25:11 -06:00
8736565977
document the use and generation of "DATE:" and "UNITS:" tags
2020-06-14 14:41:04 -04:00
5abfcde3f7
make subheaders and typesetting more consistent
2020-06-14 12:41:19 -04:00
4042b836c2
enable full c++11 in colvars, same as LAMMPS
2020-06-14 12:18:51 -04:00
b587500b19
update false positives
2020-06-14 11:56:24 -04:00
083fe85b68
import updates to the manual from the progguide branch
2020-06-14 11:25:02 -04:00
a8c0e8d30a
FERMI GPU hardware is no longer supported by CUDA drivers and toolkit
2020-06-14 11:05:29 -04:00
3083306dbc
remove obsolete inputs and logs
2020-06-14 11:04:00 -04:00
d2404cc88e
replace more potentials with symlinks
2020-06-14 11:02:41 -04:00
78117205ce
make He table potentials canonical and add UNITS: tag
2020-06-14 10:46:56 -04:00
21e34c5c76
Merge branch 'small-typo' of github.com:aatxutegi/lammps into collected-small-changes
2020-06-14 10:36:06 -04:00
03bf678e70
Small type at the Z rotation matrix member
2020-06-14 16:02:50 +02:00
7077db7eec
update contributing guidelines to mention creating unit tests and regression test data. add checkbox to pull request template
2020-06-14 08:16:51 -04:00
c1d61edbcf
Add unit style consistency check to pair_write and bond_write commands.
...
When a new table file is created, a line with DATE: and UNITS: tags is added
When a table is appended to an existing file, the DATE: is printed and the UNITS: tag is checked for consistency
The command aborts with an error, if the units do not match.
2020-06-14 07:56:39 -04:00
758d73e63d
add UNITS: tag to a bunch more potential files
2020-06-14 07:02:55 -04:00
f0fadc1342
document UNITS: tag
2020-06-14 06:44:29 -04:00
41e050aa8a
apply UNITS: tag to a whole bunch of potential files
2020-06-14 06:44:19 -04:00
2e844971a8
extend PotentialFileReader class to check for a UNITS: tag and error out if it doesn't match the current units
2020-06-14 06:23:49 -04:00
0481184862
add utility function to get the units tag value from a potential file
2020-06-14 06:22:47 -04:00
9dec9314a2
Polished the doc files a bit
2020-06-13 19:20:30 -06:00
6a26094d05
Minor tweaks
2020-06-13 17:57:08 -06:00
30aa4bf454
Added chemsnap keywords and upgraded equations to mathjax
2020-06-13 17:55:45 -06:00
7dd186d0ad
Refactored chemsnap input options
2020-06-13 12:50:01 -06:00
7ba731c711
Renamed InP potential files and create standard log files
2020-06-13 10:47:52 -06:00
7ea1e60ec5
Renamed InP potential files and create standard log files
2020-06-13 10:47:29 -06:00
eec9773815
Moved InP files to potentials dir
2020-06-13 10:25:11 -06:00
9b0213f1ab
small CMake tweaks from progguide branch
2020-06-13 12:03:50 -04:00
daae6ea97f
whitespace fix
2020-06-13 11:24:17 -04:00
8739067593
implement method to pass command line flags to test programs when run through ctest
...
based on the suggestion at: https://stackoverflow.com/questions/28812533/how-to-pass-command-line-arguments-in-ctest-at-runtime
but customized for the force-style tests
2020-06-13 11:19:56 -04:00
49982e22bf
Add check for permissions
2020-06-13 09:54:12 -04:00
fcd3e9a3f9
Make quiet Python 3 check
2020-06-13 08:40:27 -04:00
0e708469b6
add unittest for ErrorStats class
2020-06-13 02:49:12 -04:00
d5d28bcbd2
use fmt::format() for error_stats output.
2020-06-13 02:11:21 -04:00
9c3d108bbc
enable aligning consecutive assignments
2020-06-13 02:05:13 -04:00
3db944decc
apply clang-format settings to the c++ sources in the unittest tree
2020-06-13 01:54:58 -04:00
4d62ea98cf
add clang-format configuration file for the unittest tree
2020-06-13 01:51:16 -04:00
e006286603
rather than forcing tcp communication for OpenMPI, we disable infiniband instead for better stability of tests
2020-06-13 01:40:53 -04:00
00ebbb311a
whitespace fixes
2020-06-13 01:40:34 -04:00
8d5452d653
must use fabs() instead of abs() on floating point values. update cauchystat example logs
2020-06-13 01:39:55 -04:00
ec6d3586ce
require at least python 3.5 for building docs and import CMake improvements from progguide branch
2020-06-13 01:20:24 -04:00
e9a9c7e53d
avoid using $(shell...) in master makefile thus execute faster and become independent of shell commands
2020-06-13 00:29:11 -04:00
dfc250339e
move release date (again)
2020-06-12 23:49:47 -04:00
cf5fa3959c
Add first version of whitespace utility
2020-06-12 21:52:51 -04:00
