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Make PACKMOL wrappers public #1252

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64ce794
API: Make PACKMOL wrappers public
mattwthompson Jul 8, 2025
124b5e5
API: Keep old API in place with warning
mattwthompson Jul 8, 2025
dfabd05
TST: Add test for deprecated import path
mattwthompson Jul 8, 2025
2301d88
FIX: Help autodoc?
mattwthompson Jul 8, 2025
aa467d7
Fix module attributes in autosummary template
Yoshanuikabundi Jul 11, 2025
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13 changes: 8 additions & 5 deletions docs/_templates/autosummary/module.rst
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Expand Up @@ -82,12 +82,15 @@
{% if attributes %}
{{ _('Module Attributes') | escape | underline(line="-") }}

.. autosummary::
:toctree:
:nosignatures:
{% for item in attributes %}
.. autoattribute:: {% if item.startswith(fullname ~ ".") -%}
{{- item[((fullname ~ ".") | length):] -}}
{%- else -%}
{{- item -}}
{%- endif %}
{% if item.startswith(fullname ~ ".") -%}
{{- item[((fullname ~ ".") | length):] -}}
{%- else -%}
{{- item -}}
{%- endif %}
{%- endfor %}

{% endif %}
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1 change: 1 addition & 0 deletions docs/releasehistory.md
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Expand Up @@ -17,6 +17,7 @@ Please note that all releases prior to a version 1.0.0 are considered pre-releas

* #1216 Type labels can (optionally) be included in LAMMPS files.
* #1219 Adds `SMIRNOFFElectrostaticsCollection.get_charge_array`.
* #1251 Makes the PACKMOL wrappers public. Import as `from openff.interchange.packmol import foo`.

### Behavior changes

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2 changes: 1 addition & 1 deletion examples/ligand_in_water/ligand_in_water.ipynb
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Expand Up @@ -28,7 +28,7 @@
"from rich.pretty import pprint\n",
"\n",
"from openff.interchange import Interchange\n",
"from openff.interchange.components._packmol import RHOMBIC_DODECAHEDRON, pack_box"
"from openff.interchange.packmol import RHOMBIC_DODECAHEDRON, pack_box"
]
},
{
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4 changes: 2 additions & 2 deletions examples/packed_box/packed_box.ipynb
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Expand Up @@ -22,8 +22,8 @@
"from openff.units import unit\n",
"\n",
"from openff.interchange import Interchange\n",
"from openff.interchange.components._packmol import UNIT_CUBE, pack_box\n",
"from openff.interchange.drivers import get_summary_data"
"from openff.interchange.drivers import get_summary_data\n",
"from openff.interchange.packmol import UNIT_CUBE, pack_box"
]
},
{
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4 changes: 2 additions & 2 deletions examples/protein_ligand/protein_ligand.ipynb
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Expand Up @@ -36,9 +36,9 @@
"from openff.units import unit\n",
"\n",
"from openff.interchange import Interchange\n",
"from openff.interchange.components._packmol import UNIT_CUBE, pack_box\n",
"from openff.interchange.drivers import get_openmm_energies\n",
"from openff.interchange.drivers.all import get_summary_data"
"from openff.interchange.drivers.all import get_summary_data\n",
"from openff.interchange.packmol import UNIT_CUBE, pack_box"
]
},
{
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4 changes: 2 additions & 2 deletions openff/interchange/_tests/interoperability_tests/components/test_packmol.py
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Expand Up @@ -2,11 +2,11 @@
from openff.toolkit import Quantity

from openff.interchange._tests import MoleculeWithConformer
from openff.interchange.components._packmol import (
from openff.interchange.drivers import get_openmm_energies
from openff.interchange.packmol import (
_find_packmol,
solvate_topology_nonwater,
)
from openff.interchange.drivers import get_openmm_energies


@pytest.mark.slow
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2 changes: 1 addition & 1 deletion openff/interchange/_tests/test_issues.py
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Expand Up @@ -10,8 +10,8 @@

from openff.interchange import Interchange
from openff.interchange._tests import MoleculeWithConformer, shuffle_topology
from openff.interchange.components._packmol import pack_box
from openff.interchange.drivers import get_openmm_energies
from openff.interchange.packmol import pack_box


def test_issue_723():
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