Feature/zbl #61
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Feature/zbl #61
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- pace_augment: data augmentation utility - pace_corerep: automatic ZBL tuner - implement ZBL core repulsion (int C++ code) - upd docs
- update integration_test.sh: add
…tils.utils - add complement_min_dist_dict function: complement with missing bond length with covalent radii -data_aug.py: correctly process non-periodic cells
pacemaker: call generalfit.set_core_rep AFTER potential fit
…_i,type_i if no neighbours found
Ethanol: test: pace_augment ... -nnmin 0.3
upd ace_version.h: 2023.11.25 CMakeLists.txt: make tests optional with BUILD_TESTS pacemaker: add "test_data_info.pckl.gzip" to files_to_remove by "-c" option add option input.yaml::reference_energy storing reference_energy in potential metadata update inputfile.md
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Implementation of ZBL core-repulasion with smooth transition from ACE to ZBL
Other upds: