Adds Extra Parameter to Logs and Updates Version Variable

2024-07-24 00:47:58 -03:00
parent 95a88ccc34
commit 2192bac293
9 changed files with 427 additions and 433 deletions
--- a/config.example.yml
+++ b/config.example.yml
@@ -1,8 +1,9 @@
 crystal_pol:
    mem: 24
-    n_procs: 20
+    n_procs: 24
    level: "b3lyp/aug-cc-pVDZ"
    pop: "chelpg"
    mult: [0, 1]
    n_atoms: 18
-    comment: "Crystal"
+    comment: "Crystal"
+    charge_tolerance: 0.0001