CCLib harness integration for qchem and orca - #515
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| if changes.pop("permissions", False): | ||
| os.chmod(environment["QC"], 0o300) | ||
| os.chmod(environment["QCAUX"], 0o300) | ||
| os.chmod(environment["QCPROG"], 0o644) |
| os.chmod(environment["QC"], 0o300) | ||
| os.chmod(environment["QCAUX"], 0o300) | ||
| os.chmod(environment["QCPROG"], 0o644) | ||
| os.chmod(executable, 0o644) |
| if parser_input is not None: | ||
| try: | ||
| parser_input.close() | ||
| except Exception: |
| if temporary_path is not None: | ||
| try: | ||
| os.unlink(temporary_path) | ||
| except FileNotFoundError: |
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| import pytest | ||
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| import qcengine as qcng |
| import pytest | ||
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| import qcengine as qcng | ||
| import qcengine.programs.cclib_programs.base as cclib_base |
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| from qcengine.config import TaskConfig | ||
| from qcengine.exceptions import InputError, ResourceError, UnknownError | ||
| from qcengine.programs.cclib_programs.base import CCLibHarness |
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| def test_missing_executable_is_a_resource_error(monkeypatch): | ||
| harness = ORCACCLibHarness() | ||
| monkeypatch.setattr(cclib_base, "_load_cclib_api", lambda: object()) |
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Description
cclib can be used to add "second class" harnesses more easily by leveraging their parsers of programs. This PR starts laying out how cclib can be used in a harness for orca and extended qchem support.
Changelog description
Adds cclib_programs for a base cclib harness along with orca/qchem
Status