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Resolve issue #68 where there was a mismatch in the args naming convention #69

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Merged
harryswift01 merged 2 commits into from
Mar 20, 2025
Merged

Resolve issue #68 where there was a mismatch in the args naming convention #69

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c7b780e
Resolve issue #68 where there was a mismatch in the args naming conve…
harryswift01 Mar 20, 2025
d5e6635
Avoid using the abbreivation of tempra and use temperature to be more…
harryswift01 Mar 20, 2025
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10 changes: 5 additions & 5 deletions CodeEntropy/main_mcc.py
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Original file line number Diff line number Diff line change
Expand Up @@ -46,7 +46,7 @@
"help": "Bin width in degrees for making the histogram",
"default": 30,
},
"tempra": {
"temperature": {
"type": float,
"help": "Temperature for entropy calculation (K)",
"default": 298.0,
Expand Down Expand Up @@ -286,7 +286,7 @@ def main():

# Calculate the entropy from the diagonalisation of the matrices
S_trans_residue = EF.vibrational_entropy(
force_matrix, "force", args.temp, highest_level
force_matrix, "force", args.temperature, highest_level
)
S_trans += S_trans_residue
print(f"S_trans_{level}_{residue} = {S_trans_residue}")
Expand All @@ -312,7 +312,7 @@ def main():
)

S_rot_residue = EF.vibrational_entropy(
torque_matrix, "torque", args.temp, highest_level
torque_matrix, "torque", args.temperature, highest_level
)
S_rot += S_rot_residue
print(f"S_rot_{level}_{residue} = {S_rot_residue}")
Expand Down Expand Up @@ -438,7 +438,7 @@ def main():

# Calculate the entropy from the diagonalisation of the matrices
S_trans = EF.vibrational_entropy(
force_matrix, "force", args.temp, highest_level
force_matrix, "force", args.temperature, highest_level
)
print(f"S_trans_{level} = {S_trans}")
new_row = pd.DataFrame(
Expand All @@ -456,7 +456,7 @@ def main():
)

S_rot = EF.vibrational_entropy(
torque_matrix, "torque", args.temp, highest_level
torque_matrix, "torque", args.temperature, highest_level
)
print(f"S_rot_{level} = {S_rot}")
new_row = pd.DataFrame(
Expand Down