pymatgen.io.qchem.inputs module¶
Classes for reading/manipulating/writing QChem input files.
-
class
QCInput
(molecule, rem, opt=None, pcm=None, solvent=None, smx=None)[source]¶ Bases:
monty.json.MSONable
An object representing a QChem input file. QCInput attributes represent different sections of a QChem input file. To add a new section one needs to modify __init__, __str__, from_sting and add staticmethods to read and write the new section i.e. section_template and read_section. By design, there is very little (or no) checking that input parameters conform to the appropriate QChem format, this responsible lands on the user or a separate error handling software.
- Parameters
molecule (pymatgen Molecule object or "read") – Input molecule. molecule can be set as either a pymatgen Molecule object or as the str “read”. “read” can be used in multi_job QChem input files where the molecule is read in from the previous calculation.
rem (dict) – A dictionary of all the input parameters for the rem section of QChem input file. Ex. rem = {‘method’: ‘rimp2’, ‘basis’: ‘6-31*G++’ … }
opt (dict of lists) – A dictionary of opt sections, where each opt section is a key and the corresponding values are a list of strings. Stings must be formatted as instructed by the QChem manual. The different opt sections are: CONSTRAINT, FIXED, DUMMY, and CONNECT Ex. opt = {“CONSTRAINT”: [“tors 2 3 4 5 25.0”, “tors 2 5 7 9 80.0”], “FIXED”: [“2 XY”]}
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static
find_sections
(string)[source]¶ Find sections in the string.
- Parameters
string (str) – String
- Returns
List of sections.
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static
from_file
(filename)[source]¶ Create QcInput from file. :param filename: Filename :type filename: str
- Returns
QcInput
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classmethod
from_multi_jobs_file
(filename)[source]¶ Create list of QcInput from a file. :param filename: Filename :type filename: str
- Returns
List of QCInput objects
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classmethod
from_string
(string)[source]¶ Read QcInput from string.
- Parameters
string (str) – String input.
- Returns
QcInput
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static
molecule_template
(molecule)[source]¶ - Parameters
molecule (Molecule) – molecule
- Returns
(str) Molecule template.
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static
multi_job_string
(job_list)[source]¶ - Parameters
() (job_list) – List of jobs
- Returns
(str) String representation of multi job input file.
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static
read_molecule
(string)[source]¶ Read molecule from string.
- Parameters
string (str) – String
- Returns
Molecule
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static
read_opt
(string)[source]¶ Read opt section from string.
- Parameters
string (str) – String
- Returns
(dict) Opt section
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static
read_pcm
(string)[source]¶ Read pcm parameters from string.
- Parameters
string (str) – String
- Returns
(dict) PCM parameters
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static
read_rem
(string)[source]¶ Parse rem from string.
- Parameters
string (str) – String
- Returns
(dict) rem
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static
read_smx
(string)[source]¶ Read smx parameters from string.
- Parameters
string (str) – String
- Returns
(dict) SMX parameters.