c987dfb2c9
Merge pull request #2156 from akohlmey/collected-small-changes
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Collected changes for the next patch release
2020-06-15 14:40:27 -04:00
e083416dd8
Merge pull request #2159 from akohlmey/potential-unit-tag
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Add a units consistency check by adding a UNITS: tag to potential files.
2020-06-15 13:55:20 -04:00
0ca7270668
re-enable USER-MESONT package for MinGW cross compilation
2020-06-15 13:47:16 -04:00
0199e369fa
work around race condition and minimizing download attemps for transparently downloaded potential files
2020-06-15 13:46:54 -04:00
868e5450db
Merge branch 'patch-1' of github.com:cjknight/lammps into collected-small-changes
2020-06-15 12:13:25 -04:00
9aee8d41bd
Merge branch 'master' into collected-small-changes
2020-06-15 12:12:45 -04:00
71c075e0e4
Update atom_vec_sph.cpp
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Looks like one 'de' wasn't renamed to 'desph' in recent commit.
2020-06-15 10:55:18 -05:00
70e809895f
Merge pull request #1873 from iafoss/feature-cnt
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Tubular potential force field package for carbon nanotubes
2020-06-15 11:41:56 -04:00
419ebd74fe
Merge pull request #2155 from akohlmey/gmake-makefile-improvements
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Portability improvement for src/Makefile
2020-06-15 11:35:11 -04:00
57eab1f785
USER-MESONT fails to download with Win64 for some strange reason. disabling from mingw preset for now
2020-06-15 11:12:55 -04:00
b5ee87697a
workaround for GNU Fortran 10 and later when compiling downloaded ScaFaCoS lib
2020-06-15 10:59:32 -04:00
12b379df36
improve MEAM file detection in pair_coeff command, get rid of ERRFMT()
2020-06-15 08:18:11 -04:00
a7e2cc3320
initialize _need_tag differently.
2020-06-14 23:14:22 -04:00
59dcf2d7f9
make sure _need_tag in intel buffers is always initialized for all precision settings
2020-06-14 21:40:29 -04:00
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
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.
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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
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
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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
0e708469b6
add unittest for ErrorStats class
2020-06-13 02:49:12 -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
d84b4a3fff
Merge pull request #2152 from stanmoore1/kk_snap_mem
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Remove unnecessary memory allocation in Kokkos PairSNAP
2020-06-12 15:28:28 -04:00
49556edd50
Remove unnecessary allocation
2020-06-12 12:39:03 -06:00
