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galjos merged 1 commit into from
Jul 8, 2026
Merged

Note the QM readers are tested against real program output #113

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8 changes: 8 additions & 0 deletions docs/usage.rst
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Expand Up @@ -155,6 +155,14 @@ the ``pyscf`` extra, ``pip install thermoscreening[pyscf]``):
The geometry and energy (``mf.e_tot``) come from the mean field; frequencies are
taken from ``frequencies=`` or derived from ``hessian=`` via ``pyscf.hessian``.

.. note::

``orca_thermo`` and ``cclib_thermo`` are tested against genuine program
output (real ORCA 6.1.1, Gaussian 16 and Turbomole 7.2 calculations), not
just synthetic files, and any file cclib or ``read_orca_hess`` cannot parse
raises a ``TSValueError`` rather than an arbitrary exception from the
underlying parser.

Temperature scans
-----------------

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