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Add Gaussian harness #442

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QuChem
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@QuChem QuChem commented Feb 14, 2024

Description

This is the implementation of Gaussian software into QCEngine

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codecov bot commented Feb 14, 2024 •
edited

Codecov Report

Attention: Patch coverage is 0% with 191 lines in your changes missing coverage. Please review.

Project coverage is 78.18%. Comparing base (1b27a14) to head (aad52cf).
Report is 7 commits behind head on master.

❗ Current head aad52cf differs from pull request most recent head a2ff5c8

Please upload reports for the commit a2ff5c8 to get more accurate results.

Additional details and impacted files

github-advanced-security[bot]
github-advanced-security bot found potential problems Feb 14, 2024
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qcengine/programs/gaussian.py
Comment on lines +128 to +129
#if input_model.molecule.fix_com or input_model.molecule.fix_orientation:
# keywords["SYM_IGNORE"] = "TRUE"

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qcengine/programs/gaussian.py
Comment on lines +207 to +209
#if input_model.driver == 'energy':
# print (cclib.__version__)
# print (output_data)

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qcengine/programs/gaussian.py
"""

import os
import re

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qcengine/programs/gaussian.py

import os
import re
import tempfile

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qcengine/programs/gaussian.py
import os
import re
import tempfile
import warnings

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Import of 'warnings' is not used.
qcengine/programs/gaussian.py
data = cclib.io.ccread(tmp_output_file)
cclib_vars = data.getattributes(True)

last_occupied_energy = data.moenergies[0][data.homos[0]]

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Variable last_occupied_energy is not used.
qcengine/programs/gaussian.py Fixed Show fixed Hide fixed
qcengine/programs/gaussian.py

provenance = Provenance(creator="Gaussian", version=self.get_version(), routine='g09').dict()

stdout = outfiles.pop('stdout')

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Variable stdout is not used.
qcengine/programs/gaussian.py
provenance = Provenance(creator="Gaussian", version=self.get_version(), routine='g09').dict()

stdout = outfiles.pop('stdout')
stderr = outfiles.pop('stderr')

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Variable stderr is not used.
qcengine/programs/gaussian.py
#print("\nPRINT STDOUT: \n", stdout)


method = input_model.model.method.lower()

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Variable method is not used.
@bennybp bennybp changed the title QuChem gaussian added Add Gaussian harness Feb 14, 2024
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bennybp commented Feb 16, 2024

I think programs.py should be base.py inside the programs folder. You should modify that file with your changes

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qcengine/programs/gaussian.py
output_data['success'] = True
#print ('output_data: ', output_data)

provenance = Provenance(creator="gaussian", version=self.get_version(), routine='g09').dict()

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Variable provenance is not used.
loriab
loriab reviewed May 2, 2024
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@loriab loriab left a comment

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Thanks for working on this! Here's some initial queries.

qcengine/programs/gaussian.py Show resolved Hide resolved
qcengine/programs/gaussian.py
#if input_model.molecule.fix_com or input_model.molecule.fix_orientation:
# keywords["SYM_IGNORE"] = "TRUE"
if 'SCF_CONVERGENCE' in keywords:
gaussian_kw.append('SCF=' + keywords["SCF_CONVERGENCE"])
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Where is the name "SCF_CONVERGENCE" coming from? QCNG tends to want the same keyword names in AtIn.keywords as the experience user would use in the program natively. Is Conver=N on https://gaussian.com/scf/ ("Options" tab) what you're targeting?

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@QuChem @bennybp @loriab