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ENH: Add featurizers #5

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Sep 15, 2023
+631 −43
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ENH: Add featurizers #5

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916580b
Added featurizers
Sep 11, 2023
d80ef8b
Added bond featurizers
Sep 12, 2023
2347f03
Added padding and fixed bond distances
Sep 12, 2023
119e5c7
Fix codestyle
Sep 13, 2023
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4 changes: 4 additions & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
@@ -1 +1,5 @@
*POSCAR*
*CONTCAR*
*.csv
!data/dband_centers.csv
__pycache__
23 changes: 23 additions & 0 deletions data/dband_centers.csv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,23 @@
22, 1.50
23, 1.06
24, 0.16
25, 0.07
26, -0.92
27, -1.17
28, -1.29
29, -2.67
40, 1.95
41, 1.41
42, 0.35
43, -0.60
44, -1.41
45, -1.73
46, -1.83
47, -4.30
72, 2.47
73, 2.00
74, 0.77
75, -0.51
77, -2.11
78, -2.25
79, -3.56
7 changes: 7 additions & 0 deletions src/constants.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
"""Constants are defined here."""

import pathlib

REPO_PATH = pathlib.Path(__file__).parents[1]

DBAND_FILE_PATH = REPO_PATH / "data" / "dband_centers.csv"
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