From c7b780e3bbf706e4c6b8de3574684df1570eef0f Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Thu, 20 Mar 2025 15:16:12 +0000 Subject: [PATCH 1/2] Resolve issue #68 where there was a mismatch in the args naming convention --- CodeEntropy/main_mcc.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/CodeEntropy/main_mcc.py b/CodeEntropy/main_mcc.py index 86a7f43..40b6f65 100644 --- a/CodeEntropy/main_mcc.py +++ b/CodeEntropy/main_mcc.py @@ -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.tempra, highest_level ) S_trans += S_trans_residue print(f"S_trans_{level}_{residue} = {S_trans_residue}") @@ -312,7 +312,7 @@ def main(): ) S_rot_residue = EF.vibrational_entropy( - torque_matrix, "torque", args.temp, highest_level + torque_matrix, "torque", args.tempra, highest_level ) S_rot += S_rot_residue print(f"S_rot_{level}_{residue} = {S_rot_residue}") @@ -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.tempra, highest_level ) print(f"S_trans_{level} = {S_trans}") new_row = pd.DataFrame( @@ -456,7 +456,7 @@ def main(): ) S_rot = EF.vibrational_entropy( - torque_matrix, "torque", args.temp, highest_level + torque_matrix, "torque", args.tempra, highest_level ) print(f"S_rot_{level} = {S_rot}") new_row = pd.DataFrame( From d5e663542d88d003abe9f83712a963374d3460b9 Mon Sep 17 00:00:00 2001 From: harryswift01 Date: Thu, 20 Mar 2025 15:31:32 +0000 Subject: [PATCH 2/2] Avoid using the abbreivation of tempra and use temperature to be more clear --- CodeEntropy/main_mcc.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/CodeEntropy/main_mcc.py b/CodeEntropy/main_mcc.py index 40b6f65..fcd5d1c 100644 --- a/CodeEntropy/main_mcc.py +++ b/CodeEntropy/main_mcc.py @@ -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, @@ -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.tempra, highest_level + force_matrix, "force", args.temperature, highest_level ) S_trans += S_trans_residue print(f"S_trans_{level}_{residue} = {S_trans_residue}") @@ -312,7 +312,7 @@ def main(): ) S_rot_residue = EF.vibrational_entropy( - torque_matrix, "torque", args.tempra, highest_level + torque_matrix, "torque", args.temperature, highest_level ) S_rot += S_rot_residue print(f"S_rot_{level}_{residue} = {S_rot_residue}") @@ -438,7 +438,7 @@ def main(): # Calculate the entropy from the diagonalisation of the matrices S_trans = EF.vibrational_entropy( - force_matrix, "force", args.tempra, highest_level + force_matrix, "force", args.temperature, highest_level ) print(f"S_trans_{level} = {S_trans}") new_row = pd.DataFrame( @@ -456,7 +456,7 @@ def main(): ) S_rot = EF.vibrational_entropy( - torque_matrix, "torque", args.tempra, highest_level + torque_matrix, "torque", args.temperature, highest_level ) print(f"S_rot_{level} = {S_rot}") new_row = pd.DataFrame(