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enable atom_format and ghost_format
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@loriab
loriab committed Dec 1, 2023
1 parent e942b81 commit af34d04
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25 changes: 25 additions & 0 deletions docs/changelog.rst
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Original file line number Diff line number Diff line change
Expand Up @@ -20,6 +20,31 @@ Changelog
.. +++++
0.28.0 / 2023-12-DD (Unreleased)
-------------------

.. Breaking Changes
.. ++++++++++++++++
..
.. New Features
.. ++++++++++++
Enhancements
++++++++++++
- UNMERGED (:pr:?) ``Molecule.to_string()`` learned to use arguments ``atom_format`` and
``ghost_format`` for other than ``dtype="xyz"``. For the most part, specifying these will just
break the string for intended use. But if you're looking to adapt a format or want to suppress
ghost atoms with ``ghost_format=""``, it can be useful. The only way this can be breaking is if
users were explicitly passing ``atom_format`` or ``ghost_format`` not None and relying on it
doing nothing.

.. Bug Fixes
.. +++++++++
..
.. Misc.
.. +++++
0.27.1 / 2023-10-26
-------------------

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47 changes: 24 additions & 23 deletions qcelemental/molparse/to_string.py
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Expand Up @@ -29,7 +29,6 @@ def to_string(
Overall string format. Note that it's possible to request variations
that don't fit the dtype spec so may not be re-readable (e.g., ghost
and mass in nucleus label with ``'xyz'``).
'cfour' forces nucleus label, ignoring atom_format, ghost_format
units
Units in which to write string. Usually ``Angstrom`` or ``Bohr``
but may be any length unit. There is not an option to write in
Expand All @@ -42,9 +41,11 @@ def to_string(
arrangement. For example, if a format naturally uses element symbol
and you want atomic number instead with mass info, too, pass
``'{elez}@{mass}'``. See `ghost_format` for handling field 'real'.
Previous to v0.28.0, this argument only affected ``dtype='xyz'``/``'xyz+'``.
ghost_format
General format is ``'@{elem}'``. Like `atom_format`, but this formatter
is used when `real=False`. To suppress ghost atoms, use `ghost_format=''`.
Previous to v0.28.0, this argument only affected ``dtype='xyz'``/``'xyz+'``.
width
Field width for formatting coordinate float.
prec
Expand Down Expand Up @@ -142,8 +143,8 @@ def to_dict(self) -> Dict:
smol.extend(atoms)

elif dtype == "orca":
atom_format = "{elem}"
ghost_format = "{elem}:"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "{elem}:" if ghost_format is None else ghost_format
umap = {"bohr": "! Bohrs", "angstrom": "!"}

atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)
Expand All @@ -161,8 +162,8 @@ def to_dict(self) -> Dict:
# * casting 'molecular_charge' to int
# * no spaces at the beginning of 1st/comment line is important

atom_format = "{elem}"
ghost_format = "GH"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "GH" if ghost_format is None else ghost_format
# TODO handle which units valid
umap = {"bohr": "bohr", "angstrom": "angstrom"}

Expand All @@ -180,8 +181,8 @@ def to_dict(self) -> Dict:
}

elif dtype == "molpro":
atom_format = "{elem}"
ghost_format = "{elem}"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "{elem}" if ghost_format is None else ghost_format
umap = {"bohr": "bohr", "angstrom": "angstrom"}

atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)
Expand Down Expand Up @@ -218,8 +219,8 @@ def to_dict(self) -> Dict:
smol.append(f"set,spin={molrec['molecular_multiplicity']-1}")

elif dtype == "nwchem":
atom_format = "{elem}{elbl}"
ghost_format = "bq{elem}{elbl}"
atom_format = "{elem}{elbl}" if atom_format is None else atom_format
ghost_format = "bq{elem}{elbl}" if ghost_format is None else ghost_format
# TODO handle which units valid
umap = {"bohr": "bohr", "angstrom": "angstroms", "nm": "nanometers", "pm": "picometers"}

Expand All @@ -245,8 +246,8 @@ def to_dict(self) -> Dict:
data.keywords["mcscf__multiplicity"] = molrec["molecular_multiplicity"]

elif dtype == "madness":
atom_format = "{elem}"
ghost_format = "GH"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "GH" if ghost_format is None else ghost_format
# TODO handle which units valid
umap = {"bohr": "au", "angstrom": "angstrom"}

Expand All @@ -273,8 +274,8 @@ def to_dict(self) -> Dict:
# through ``fix_symmetry``. newline encoded here if needed.
# * coord=prinaxis, as set up here, can't handle ghost atoms

atom_format = " {elem}{elbl} {elez}"
ghost_format = " {elem} -{elez}"
atom_format = " {elem}{elbl} {elez}" if atom_format is None else atom_format
ghost_format = " {elem} -{elez}" if ghost_format is None else ghost_format
umap = {"bohr": "bohr", "angstrom": "angs"}

atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)
Expand All @@ -300,8 +301,8 @@ def to_dict(self) -> Dict:
}

elif dtype == "terachem":
atom_format = "{elem}"
ghost_format = "X{elem}"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "X{elem}" if ghost_format is None else ghost_format
umap = {"bohr": "au", "angstrom": ""}

atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)
Expand All @@ -311,8 +312,8 @@ def to_dict(self) -> Dict:
smol.extend(atoms)

elif dtype == "psi4":
atom_format = "{elem}{elbl}"
ghost_format = "Gh({elem}{elbl})"
atom_format = "{elem}{elbl}" if atom_format is None else atom_format
ghost_format = "Gh({elem}{elbl})" if ghost_format is None else ghost_format
umap = {"bohr": "bohr", "angstrom": "angstrom"}

atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)
Expand Down Expand Up @@ -350,8 +351,8 @@ def to_dict(self) -> Dict:
# symbol comes afterwards.
# Handling of ghost atoms is done in the basis section of the control
# file by setting the nuclear charge of certain atoms to zero.
atom_format = "{elem}"
ghost_format = "{elem}"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "{elem}" if ghost_format is None else ghost_format
umap = {"bohr": "bohr"}
umap[units.lower()] # trigger error if downstream can't handle

Expand Down Expand Up @@ -386,8 +387,8 @@ def to_dict(self) -> Dict:
smol.append(f" {(a1 + 1):2d} {(a2 + 1):2d} {int(b):1d} 0 0 0 0")

elif dtype == "qchem":
atom_format = "{elem}"
ghost_format = "@{elem}"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "@{elem}" if ghost_format is None else ghost_format
umap = {"bohr": "True", "angstrom": "False"}

atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)
Expand Down Expand Up @@ -429,8 +430,8 @@ def to_dict(self) -> Dict:
data.keywords["symmetry"] = False

elif dtype == "mrchem":
atom_format = "{elem}"
ghost_format = "{elem}"
atom_format = "{elem}" if atom_format is None else atom_format
ghost_format = "{elem}" if ghost_format is None else ghost_format
atoms = _atoms_formatter(molrec, geom, atom_format, ghost_format, width, prec, 2)

smol = (
Expand Down
13 changes: 13 additions & 0 deletions qcelemental/tests/test_molparse_to_string.py
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Original file line number Diff line number Diff line change
Expand Up @@ -90,12 +90,23 @@
Co 0.000000000000 0.000000000000 0.000000000000
GH {au2:.12f} 0.000000000000 0.000000000000
H -{au2:.12f} 0.000000000000 0.000000000000
""",
"ans2_cfour_ang_format": f"""auto-generated by QCElemental from molecule CoH2
Co 27 0.000000000000 0.000000000000 0.000000000000
GH {au2:.12f} 0.000000000000 0.000000000000
H 1 -{au2:.12f} 0.000000000000 0.000000000000
""",
"ans2_nwchem_ang": f"""geometry units angstroms
Co 0.000000000000 0.000000000000 0.000000000000
bqH {au2:.12f} 0.000000000000 0.000000000000
H_other -{au2:.12f} 0.000000000000 0.000000000000
end
""",
"ans2_nwchem_ang_format": f"""geometry units angstroms
Co 0.000000000000 0.000000000000 0.000000000000
H_other -{au2:.12f} 0.000000000000 0.000000000000
end
""",
"ans2_madness_au": f"""geometry
Expand Down Expand Up @@ -267,6 +278,8 @@
(("subject2", {"dtype": "nglview-sdf"}), "ans2_ngslviewsdf"),
(("subject2", {"dtype": "qchem", "units": "bohr"}), "ans2_qchem_au"),
(("subject2", {"dtype": "gamess", "units": "angstrom"}), "ans2_gamess_ang"),
(("subject2", {"dtype": "cfour", "units": "angstrom", "atom_format": "{elem} {elez}"}), "ans2_cfour_ang_format"),
(("subject2", {"dtype": "nwchem", "units": "angstrom", "ghost_format": ""}), "ans2_nwchem_ang_format"),
],
)
def test_to_string_xyz(inp, expected):
Expand Down

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