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20613 Commits

Author SHA1 Message Date
Axel Kohlmeyer ea31fc11a6
add more explicit note about lack of support for pair styles in compute centroid/stress/atom 2020-04-21 12:44:13 -04:00
Axel Kohlmeyer 9f923c51f8
update singularity definition files for ubuntu variants to enable more LAMMPS build options and features 2020-04-21 12:07:34 -04:00
Axel Kohlmeyer 0dfb1329be
we must not write out per-type pair cutoff when long-range LJ is enabled 2020-04-20 16:56:09 -04:00
Axel Kohlmeyer 1c15ba88f3
need to copy maxspecial and "extra" data to do a proper recreation 2020-04-20 15:27:30 -04:00
Axel Kohlmeyer 0766350838
Merge pull request #2003 from stanmoore1/dpd_error 
Remove unnecessary error check in USER-DPD fix rx
 2020-04-16 16:49:29 -04:00
Axel Kohlmeyer b3c7c1f93c
utils.h is not used anymore 2020-04-16 15:13:21 -04:00
Axel Kohlmeyer 19ac94e9a3
remove @timmattox as a code owner of USER-DPD 2020-04-16 13:15:41 -04:00
Stan Moore ca64c461ff Remove unnecessary error check in USER-DPD fix rx 2020-04-16 08:19:50 -06:00
Axel Kohlmeyer fa6922a182
Merge pull request #1994 from akohlmey/next_lammps_version 
Update version string for next patch release
 2020-04-15 16:09:52 -04:00
Axel Kohlmeyer bc3fe80b28
Merge pull request #1997 from giacomofiorin/lepton-windows-defines 
Defines to build and link the Lepton library with MSVC
 2020-04-15 15:56:48 -04:00
Axel Kohlmeyer 4c870be433
Merge pull request #1957 from david-castillo/restrain_lbound 
add moving bond restraints and a lower bound only bond restraint
 2020-04-15 14:45:07 -04:00
Axel Kohlmeyer c5f6b5c687
one more whitespace fix 2020-04-15 14:29:37 -04:00
Axel Kohlmeyer adf9602ae3
whitespace fix 2020-04-15 14:26:37 -04:00
Axel Kohlmeyer 01f97f1936
Merge branch 'master' into restrain_lbound 2020-04-15 14:24:47 -04:00
Axel Kohlmeyer 45aa6bd3b8
add @giacomofiorin as code owner for USER-COLVARS.cmake 2020-04-15 14:22:29 -04:00
Axel Kohlmeyer 6bac08322c
Merge pull request #1999 from ellio167/kim_match_pairs 
Add support for "internal" kim_match_pairs command
 2020-04-15 12:43:34 -04:00
Axel Kohlmeyer e7cce60777
Merge pull request #1889 from lammps/change-box-error-check 
delay change_box error check with existing per-atom restart data
 2020-04-15 12:29:32 -04:00
Ryan S. Elliott 529e905816 Fixup error message 2020-04-15 10:29:55 -05:00
Axel Kohlmeyer 0796a7032e
same doc change for "lbond" option 2020-04-15 11:22:48 -04:00
Axel Kohlmeyer e94576ecd8
update documentation as requested 2020-04-15 11:21:25 -04:00
Axel Kohlmeyer 80311891f1
Merge pull request #1874 from akohlmey/generalize-box-change-detect 
Refactor handling of box change information from fixes
 2020-04-15 11:14:45 -04:00
Ryan S. Elliott 1cee0cf50e Changes and Comments in response to Axel's suggestions 2020-04-15 09:58:05 -05:00
Axel Kohlmeyer 3deece168e
Merge branch 'master' into next_lammps_version 2020-04-15 05:08:53 -04:00
Axel Kohlmeyer f5733ccd75
Merge pull request #1978 from evoyiatzis/class2_cs 
core-shell version of pair_style lj/class2/coul/long
 2020-04-14 22:59:46 -04:00
Axel Kohlmeyer 567147cf78
rename DEFAULT_PACKAGES to STANDARD_PACKAGES and ACCEL_PACKAGES to SUFFIX_PACKAGES for clarity 2020-04-14 22:37:39 -04:00
Axel Kohlmeyer e5842e9236
must handle CORESHELL as ACCEL_PACKAGE because of the dependency tracking 2020-04-14 22:34:07 -04:00
Axel Kohlmeyer 8a6664eb4c
make coulomb part of lj/class2/coul/long/cs consistent with lj/cut/coul/long 2020-04-14 22:05:19 -04:00
Ryan S. Elliott b718db385d Add support for "internal" kim_match_pairs command 2020-04-14 20:38:47 -05:00
Axel Kohlmeyer 48c136b784
fix whitespace issue 2020-04-14 21:37:34 -04:00
Axel Kohlmeyer 5951555de4
Merge branch 'master' into next_lammps_version 2020-04-14 21:36:59 -04:00
Axel Kohlmeyer c50e49fce4
Merge pull request #1967 from julient31/neel-rework 
Correct issue #1959 and correct issues in SPIN package
 2020-04-14 21:32:37 -04:00
Axel Kohlmeyer 8daf0c56d2
Merge pull request #1996 from lammps/junghans_more_cmake_cleanup 
cmake: improve exported target
 2020-04-14 21:25:12 -04:00
Axel Kohlmeyer 267654297c
Merge pull request #1998 from rbberger/cmake_fix_python_install 
Fix installation of lammps.py with CMake
 2020-04-14 21:21:07 -04:00
Richard Berger 0afa9e60f9 Fix installation of lammps.py with CMake 
In CMake 3.10 the PythonInterp module defined PYTHON_EXECUTABLE.  Since CMake
3.12 the Python module defines Python_EXECUTABLE.

Since the rest of the code was using PYTHON_EXECUTABLE and expecting it to be
defined, no matter which version, in newer versions of CMake this would lead to
lammps.py not being installed at all.

This commit changes the LAMMPS CMake files to use the newer variable name and
sets Python_EXECUTABLE in older versions if needed.
 2020-04-14 17:45:49 -04:00
julient31 5eee4cb1ba C4 JT 041420 
- reran all SPIN examples
 2020-04-14 15:44:15 -06:00
Giacomo Fiorin 250e3892f8 Add defines to build Lepton with MSVC and CMake 2020-04-14 17:40:50 -04:00
julient31 677f5cc997 C3 JT 041420 2020-04-14 15:22:20 -06:00
Christoph Junghans f5eb1c5b9d cmake: OpenMP dep is not public 2020-04-14 15:15:16 -06:00
Giacomo Fiorin be1f307384 Add defines to build Lepton with MSVC and traditional make 2020-04-14 16:57:04 -04:00
Christoph Junghans dcbf9f7d17 cmake: improve exported target 2020-04-14 12:16:28 -06:00
Axel Kohlmeyer 7d71d5bfb3
Merge pull request #1981 from akohlmey/simplify_build_choices 
Simplify choices for building LAMMPS and add some howtos for CMake and getting stack traces
 2020-04-14 10:57:54 -04:00
Axel Kohlmeyer 8a0ed69e5b
Merge pull request #1995 from akohlmey/cmake-build-docs 
Update CMake scripts to build the HTML docs correctly
 2020-04-14 10:22:30 -04:00
Axel Kohlmeyer da36b252cc
remove even more trailing whitespace 2020-04-14 06:08:10 -04:00
Axel Kohlmeyer dc7853956a
remove trailing whitespace 2020-04-14 06:01:07 -04:00
Axel Kohlmeyer 41cfb3ae80
Merge branch 'master' into neel-rework 2020-04-14 05:57:08 -04:00
Axel Kohlmeyer b8b1e60b37
describe various abstract build targets for CMake 2020-04-14 01:13:46 -04:00
Axel Kohlmeyer 3c2b23e821
small tweaks and grammar corrections 2020-04-14 01:13:22 -04:00
Axel Kohlmeyer 4ded155cf2
simplify directory creation and copying of static content 2020-04-14 00:31:45 -04:00
Axel Kohlmeyer 872f15f2be
remove no longer needed include 2020-04-14 00:30:53 -04:00
Axel Kohlmeyer 4f8d4a10d9
small tweaks and grammar/style improvements 2020-04-14 00:00:21 -04:00