Fix bug when GFINPUT and GFPRINT are both present

README.md

@@ -31,7 +31,18 @@ When doing a CAS with Gaussian, first do the Hartree-Fock calculation saving the
 file and then do the CAS in a second calculation.
 
 
-### Molpro
+### GAMESS-US
+
+For MCSCF calculations, first compute the MCSCF single-point wave function with
+the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in
+the GAMESS input file, and run a single-point GUGA CI calculation with the
+following keywords:
+
+* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients
+* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants
+* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals
+
+### Molpro (deprecated)
 
 * `print, basis;` :  Needed to read the AO basis set
 * `gprint,orbital;` : Needed to read the MOs
@@ -44,17 +55,6 @@ orbitals using the `orbprint` keyword, and to use the same spin multiplicity
 and charge between the RHF and the CAS.
 
 
-### GAMESS-US
-
-For MCSCF calculations, first compute the MCSCF single-point wave function with
-the GUGA algorithm. Then, put the the MCSCF orbitals (of the `.dat` file) in
-the GAMESS input file, and run a single-point GUGA CI calculation with the
-following keywords:
-
-* `PRTTOL=0.0001` in the `$GUGDIA` group to use a threshold of 1.E-4 on the CI coefficients
-* `NPRT=2` in the `$CIDRT` group to print the CSF expansions in terms of Slater determinants
-* `PRTMO=.T.` in the `$GUESS` group to print the molecular orbitals
-
 # Debugging
 
 Any module can be run as an stand-alone executable. For example:

resultsFile/Modules/gaussianFile.py

@@ -362,6 +362,10 @@ class gaussianFile(resultsFile.resultsFileX):
           try:
             self.find_next_string("AO basis set")
             pos = self._pos
+            if "in the form of general" in self.text[pos]:
+              self._pos += 1
+              self.find_next_string("AO basis set")
+              pos = self._pos
           except IndexError:
             return None
           try:

setup.py

@@ -33,20 +33,20 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
   name="resultsFile",
-  version='2.0',
+  version='2.1',
   author="Anthony Scemama",
   author_email="scemama@irsamc.ups-tlse.fr",
   description="Module for reading output files of quantum chemistry codes.",
   long_description=long_description,
   long_description_content_type="text/markdown",
   url="https://gitlab.com/scemama/resultsFile",
-  download_url="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz",
+  download_url="https://gitlab.com/scemama/resultsFile/-/archive/v2.1/resultsFile-v2.1.tar.gz",
   packages=setuptools.find_packages(),
   classifiers=[
          "Programming Language :: Python :: 3",
          "License :: OSI Approved :: GNU General Public License v2 or later (GPLv2+)",
          "Operating System :: POSIX :: Linux",
      ],
-  keywords = ['quantum chemistry', 'GAMESS', 'Gaussian', 'Molpro'],
+  keywords = ['quantum chemistry', 'GAMESS', 'Gaussian' ],
  )