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dd238dc0

Commit dd238dc0 authored 8 years ago by Ask Hjorth Larsen

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molkrr/__init__.py 0 additions, 0 deletions

molkrr/__init__.py
molkrr/data/XYZ_B3LYP_631G2dfp.dat 0 additions, 0 deletions

molkrr/data/XYZ_B3LYP_631G2dfp.dat
molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz 0 additions, 0 deletions

molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz
molkrr/data/split/orca-lda.absspec.f_1.json.gz 0 additions, 0 deletions

molkrr/data/split/orca-lda.absspec.f_1.json.gz
molkrr/data/split/orca-lda.gs.homolumogap.json.gz 0 additions, 0 deletions

molkrr/data/split/orca-lda.gs.homolumogap.json.gz
molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz 0 additions, 0 deletions

molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz
molkrr/data/split/orca-pbe0.absspec.f_1.json.gz 0 additions, 0 deletions

molkrr/data/split/orca-pbe0.absspec.f_1.json.gz
molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz 0 additions, 0 deletions

molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz
molkrr/krr.py 0 additions, 0 deletions

molkrr/krr.py
molkrr/ml_chemical_space.bkr 0 additions, 0 deletions

molkrr/ml_chemical_space.bkr
molkrr/ml_chemical_space.py 0 additions, 0 deletions

molkrr/ml_chemical_space.py
molkrr/readxyz.py 46 additions, 0 deletions

molkrr/readxyz.py

with 46 additions and 0 deletions

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