Implements Better Tests and Logging

2023-03-01 02:49:28 -03:00
parent 32ca95086a
commit aea34bf214
17 changed files with 1147 additions and 72 deletions
--- a/crystalpol/polarization.py
+++ b/crystalpol/polarization.py
@@ -33,7 +33,7 @@ class Polarization:

        cycle = 1
        max_charge_diff = sys.float_info.max
-        while max_charge_diff > self.config.charge_tolerance:
+        while max_charge_diff >= self.config.charge_tolerance:

            max_charge_diff, charge_diff = self.update_crystal_charges(
                self.gaussian.run(cycle, self.crystal),
@@ -41,7 +41,7 @@ class Polarization:

            Log.make_run(
                cycle,
-                max_charge_diff,
+                max_charge_diff if cycle != 1 else 0,
                charge_diff,
                self.crystal
            )