Merge pull request #5 from GreeleyGroup/enh/features

ENH: Add featurizers
GreeleyGroup · Sep 15, 2023 · 97bc2a8 · 97bc2a8
2 parents cb3ba9c + 119e5c7
commit 97bc2a8
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Showing 5 changed files with 631 additions and 43 deletions.
diff --git a/.gitignore b/.gitignore
@@ -1 +1,5 @@
 *POSCAR*
+*CONTCAR*
+*.csv
+!data/dband_centers.csv
+__pycache__
diff --git a/data/dband_centers.csv b/data/dband_centers.csv
@@ -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
diff --git a/src/constants.py b/src/constants.py
@@ -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"
-Original file line number
+Diff line change
@@ -0,0 +1,23 @@
+, 1.50
+, 1.06
+, 0.16
+, 0.07
+, -0.92
+, -1.17
+, -1.29
+, -2.67
+, 1.95
+, 1.41
+, 0.35
+, -0.60
+, -1.41
+, -1.73
+, -1.83
+, -4.30
+, 2.47
+, 2.00
+, 0.77
+, -0.51
+, -2.11
+, -2.25
+, -3.56