Store radii (#42)

dftd3 · Dec 22, 2023 · f116715 · f116715
1 parent ecc50f1
commit f116715
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Showing 5 changed files with 40 additions and 5,382 deletions.
diff --git a/setup.cfg b/setup.cfg
@@ -56,5 +56,6 @@ tox =
 [options.package_data]
 tad_dftd3 =
     py.typed
-    *.npy
-    *.npz
+    **/*.npy
+    **/*.npz
+    **/*.pt
diff --git a/src/tad_dftd3/data/r4r2.py b/src/tad_dftd3/data/r4r2.py
@@ -18,8 +18,8 @@
 
 PBE0/def2-QZVP atomic values calculated by S. Grimme in Gaussian (2010),
 rare gases recalculated by J. Mewes with PBE0/aug-cc-pVQZ in Dirac (2018).
-Also new super heavies Cn,Nh,Fl,Lv,Og and Am-Rg calculated at 4c-PBE/Dyall-AE4Z
-(Dirac 2022)
+Also new super heavies Cn, Nh, Fl, Lv, Og and Am-Rg calculated at
+4c-PBE/Dyall-AE4Z (Dirac 2022).
 """
 import torch