convert directory structure

283207aa · Mohamed, Fawzi Roberto (fawzi) · fe81886f · fe81886f · 283207aa · 283207aa
Commit 283207aa authored May 10, 2017 by Mohamed, Fawzi Roberto (fawzi)
--- a/molkrr/ml_chemical_space.bkr
+++ b/molkrr/ml_chemical_space.bkr
--- a/molkrr/__init__.py
+++ b/molkrr/__init__.py
--- a/molkrr/data/XYZ_B3LYP_631G2dfp.dat
+++ b/molkrr/data/XYZ_B3LYP_631G2dfp.dat
--- a/molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz
+++ b/molkrr/data/split/orca-lda.absspec.e_1_eV.json.gz
--- a/molkrr/data/split/orca-lda.absspec.f_1.json.gz
+++ b/molkrr/data/split/orca-lda.absspec.f_1.json.gz
--- a/molkrr/data/split/orca-lda.gs.homolumogap.json.gz
+++ b/molkrr/data/split/orca-lda.gs.homolumogap.json.gz
--- a/molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz
+++ b/molkrr/data/split/orca-pbe0.absspec.e_1_eV.json.gz
--- a/molkrr/data/split/orca-pbe0.absspec.f_1.json.gz
+++ b/molkrr/data/split/orca-pbe0.absspec.f_1.json.gz
--- a/molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz
+++ b/molkrr/data/split/orca-pbe0.gs.homolumogap.json.gz
--- a/molkrr/krr.py
+++ b/molkrr/krr.py
--- a/molkrr/ml_chemical_space.py
+++ b/molkrr/ml_chemical_space.py
--- a/molkrr/readxyz.py
+++ b/molkrr/readxyz.py