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12 Commits

Author SHA1 Message Date
Yury Lysogorskiy
502fd0eff8 ML-PACE.cmake: update tag and MD5 hashsum 
pair_pace_extrapolation.cpp: add log message about type of active set (LINEAR or FULL)
 2022-09-27 17:04:16 +02:00
Axel Kohlmeyer
d34d5139cb use CMakeLists.txt file that ships with PACE library 
this sets the necessary define so that the compilation hack is no longer needed
 2022-09-25 17:55:11 -04:00
Axel Kohlmeyer
cb92a1553c improve error messages 2022-09-25 17:45:18 -04:00
Axel Kohlmeyer
ca6733c345 remove unused lines 2022-09-25 17:10:49 -04:00
Axel Kohlmeyer
23b15ac4ca temporarily comment out code that breaks compilation 2022-09-25 17:10:44 -04:00
Axel Kohlmeyer
e1bc3a4ade apply clang-format 2022-09-25 16:02:56 -04:00
Yury Lysogorskiy
0783a0564f pair_pace_extrapolation.cpp: 
- remove unused variables (gamma lo/up bounds)
fix_pair.h/cpp: add modify_param method for "fix_modify pair Nevery" that updates "nevery" variable
 2022-09-02 14:49:04 +02:00
Yury Lysogorskiy
93ade04269 pair_pace_extrapolation.cpp: 
- bugfix with extracting "gamma_flag"
- ACEALImpl: delete all pointers (both Ctilde and B-basis)
 2022-09-01 12:58:15 +02:00
Yury Lysogorskiy
c63df4ac87 PairPACEExtrapolation: rely on usage "fix pair" 2022-09-01 11:00:20 +02:00
Axel Kohlmeyer
81e5560682 rename confusing "natoms" variable. align with pair style pace. 2022-07-09 02:01:09 -04:00
Axel Kohlmeyer
a5a2b4023e simplify and apply clang-format 2022-07-08 22:17:19 -04:00
Yury Lysogorskiy
d21c933ae0 - rename pair_style pace/al to pace/extrapolation 
- PairPACEExtrapolation do not instantiate special compute and dump pace/extrapolation classes. This is user responsibility now.
- add is_set_energies_forces option to control updating Pair::evdwl and Pair::f
- add dump_pace_extrapolation.h/cpp
- DumpPACEExtrapolation::write()   dump only if
 1) extrapolation grades were computed on current timestep AND
 2) max extrapolation grade > gamma_lower_bound
 - ComputePACEExtrapolation::invoke_compute_extrapolation_grades: does not update energies/forces/stresses, called when compute and pair_style pace/extrapolation not syncronize
 2022-07-07 23:35:27 +02:00