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move delta-ml beaker files to this git repo
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- molecules-delta-ml/copy_from_docker 2 additions, 0 deletionsmolecules-delta-ml/copy_from_docker
- molecules-delta-ml/copy_to_docker 4 additions, 0 deletionsmolecules-delta-ml/copy_to_docker
- molecules-delta-ml/python-modules/molkrr/__init__.py 0 additions, 0 deletionsmolecules-delta-ml/python-modules/molkrr/__init__.py
- molecules-delta-ml/python-modules/molkrr/data/XYZ_B3LYP_631G2dfp.dat 394117 additions, 0 deletions...elta-ml/python-modules/molkrr/data/XYZ_B3LYP_631G2dfp.dat
- molecules-delta-ml/python-modules/molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz 0 additions, 0 deletions...modules/molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz
- molecules-delta-ml/python-modules/molkrr/data/split/orca-lda.absspec.f_1.json.gz 0 additions, 0 deletions...on-modules/molkrr/data/split/orca-lda.absspec.f_1.json.gz
- molecules-delta-ml/python-modules/molkrr/data/split/orca-lda.gs.homolumogap.json.gz 0 additions, 0 deletions...modules/molkrr/data/split/orca-lda.gs.homolumogap.json.gz
- molecules-delta-ml/python-modules/molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz 0 additions, 0 deletions...odules/molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz
- molecules-delta-ml/python-modules/molkrr/data/split/orca-pbe0.absspec.f_1.json.gz 0 additions, 0 deletions...n-modules/molkrr/data/split/orca-pbe0.absspec.f_1.json.gz
- molecules-delta-ml/python-modules/molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz 0 additions, 0 deletions...odules/molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz
- molecules-delta-ml/python-modules/molkrr/krr.py 882 additions, 0 deletionsmolecules-delta-ml/python-modules/molkrr/krr.py
- molecules-delta-ml/python-modules/molkrr/ml_chemical_space.bkr 2181 additions, 0 deletions...ules-delta-ml/python-modules/molkrr/ml_chemical_space.bkr
- molecules-delta-ml/python-modules/molkrr/ml_chemical_space.py 895 additions, 0 deletions...cules-delta-ml/python-modules/molkrr/ml_chemical_space.py
- molecules-delta-ml/python-modules/molkrr/readxyz.py 46 additions, 0 deletionsmolecules-delta-ml/python-modules/molkrr/readxyz.py
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