1. Fix TD-DFT in QCORR

Author: jvalegre

.circleci/config.yml

@@ -49,7 +49,7 @@ jobs:
           conda install -y -c conda-forge xtb
           conda install -y -c conda-forge crest
           conda install pytorch torchvision torchaudio cpuonly -c pytorch
-          pip install torchani
+          pip install torchani==2.2.3
           # install the dependencies of AQME with pip
           pip install .
           # install and run pytest

aqme/qcorr_utils.py

@@ -473,24 +473,24 @@ def get_json_data(self, file, cclib_data):
         for i in reversed(range(0, len(outlines) - 30)):
             # For time dependent (TD) calculations
             if "E(TD-HF/TD-DFT)" in outlines[i]:
-                td_e = float(line.strip().split()[-1])
+                td_e = float(outlines[i].strip().split()[-1])
                 cclib_data["properties"]["energy"][
                     "TD energy"
                 ] = cclib.parser.utils.convertor(td_e, "hartree", "eV")
 
             # For G4 calculations look for G4 energies (Gaussian16a bug prints G4(0 K) as DE(HF)) --Brian modified to work for G16c-where bug is fixed.
-            elif line.strip().startswith("E(ZPE)="):  # Overwrite DFT ZPE with G4 ZPE
-                zero_point_corr = float(line.strip().split()[1])
-            elif line.strip().startswith("G4(0 K)"):
-                G4_energy = float(line.strip().split()[2])
+            elif outlines[i].strip().startswith("E(ZPE)="):  # Overwrite DFT ZPE with G4 ZPE
+                zero_point_corr = float(outlines[i].strip().split()[1])
+            elif outlines[i].strip().startswith("G4(0 K)"):
+                G4_energy = float(outlines[i].strip().split()[2])
                 G4_energy -= zero_point_corr  # Remove G4 ZPE
                 cclib_data["properties"]["energy"][
                     "G4 energy"
                 ] = cclib.parser.utils.convertor(G4_energy, "hartree", "eV")
 
             # For ONIOM calculations use the extrapolated value rather than SCF value
-            elif "ONIOM: extrapolated energy" in line.strip():
-                oniom_e = float(line.strip().split()[4])
+            elif "ONIOM: extrapolated energy" in outlines[i].strip():
+                oniom_e = float(outlines[i].strip().split()[4])
                 cclib_data["properties"]["energy"][
                     "ONIOM energy"
                 ] = cclib.parser.utils.convertor(oniom_e, "hartree", "eV")

aqme/utils.py

@@ -23,7 +23,7 @@
 J_TO_AU = 4.184 * 627.509541 * 1000.0  # UNIT CONVERSION
 T = 298.15
 
-aqme_version = "1.5.2"
+aqme_version = "1.5.3"
 time_run = time.strftime("%Y/%m/%d %H:%M:%S", time.localtime())
 aqme_ref = f"AQME v {aqme_version}, Alegre-Requena, J. V.; Sowndarya, S.; Perez-Soto, R.; Alturaifi, T.; Paton, R. AQME: Automated Quantum Mechanical Environments for Researchers and Educators. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2023, DOI: 10.1002/wcms.1663."
 

docs/Misc/versions.rst

@@ -4,6 +4,9 @@
 Versions
 ========
 
+Version 1.5.3 [`url <https://github.com/jvalegre/aqme/releases/tag/1.5.3>`__]
+   -  Fixed bug in QCORR when analyzing TD-DFT, ONIOM and G4 calculations in Gaussian 
+
 Version 1.5.2 [`url <https://github.com/jvalegre/aqme/releases/tag/1.5.2>`__]
    -  Fixed bug for using constraints with large molecules in CREST (related to long atom lists 
       in the .xcontrol.sample file that weren't compatible with subprocess.run())

setup.py

@@ -1,5 +1,5 @@
 from setuptools import setup, find_packages
-version = "1.5.2"
+version = "1.5.3"
 setup(
     name="aqme",
     packages=find_packages(exclude=["tests"]),