12 Commits

Author	SHA1	Message	Date
Axel Kohlmeyer	48a425718a	remove dead code	2021-05-09 05:58:54 -04:00
Axel Kohlmeyer	6b04ebd617	Merge branch 'master' into varargs-log-error-functions	2021-04-26 13:27:58 -04:00
Axel Kohlmeyer	e9e0bb71b6	Use varargs version of Error:all() and Error::one() where applicable	2021-04-25 21:30:51 -04:00
Axel Kohlmeyer	4738337e47	update/trim list of include files according to the IWYU principle	2021-04-24 13:22:39 -04:00
Axel Kohlmeyer	d2cdb318ab	apply new logmesg() overload to a bunch of cases.	2021-04-21 23:38:45 -04:00
Axel Kohlmeyer	f1e5d11151	add LAMMPS distribution header	2021-04-12 14:52:53 -04:00
Yury Lysogorskiy	7b45b691f4	pair_pace.cpp: check that units are "metal" ... update ace-evaluator (download link + md5sum in cmake and make build systems): accept multilines comment at the beginning of potential.ace file add first comment line for potentials/Cu-PBE-core-rep.ace	2021-04-09 13:31:40 +02:00
Yury Lysogorskiy	73ee7805dc	remove GPL3 license terms from src/USER-PACE/pair_pace.* ... delete lib/pace/CMakeLists.txt	2021-04-08 12:13:33 +02:00
Axel Kohlmeyer	b57025523f	honor LAMMPS_POTENTIALS environment variable when loading potential file	2021-04-07 19:28:02 -04:00
Axel Kohlmeyer	2d4b05ffa6	refactor code to more closely match LAMMPS coding conventions ... - update indentation to 2 characters - remove dead code and unused class members - use convenience functions in many places - reuse code and members from Pair base class - declare local functions/variables static - PIMPL-ify access to the ACE evaluator library functions/classes - correct settings member variables to match implementation	2021-04-07 19:13:10 -04:00
Axel Kohlmeyer	084c0713d6	resolve whitespace issues	2021-04-07 18:05:00 -04:00
Yury Lysogorskiy	6a99f5b5c5	WIP: ... - no auto-download of user-pace src yet - lib/pace/*.cpp,*.h are provided explicitly yet. - implement CMake integration in USER-PACE.cmake and in CMakeLists.txt	2021-04-06 17:24:54 +02:00