Merge pull request #181 from SCM-NV/mhellstr/packmol_with_current_str…

…ucture mhellstr/packmol with current structure
SCM-NV · Dec 16, 2024 · dcf916b · dcf916b
2 parents d8a857d + 394d665
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diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -16,6 +16,7 @@ This changelog is effective from the 2025 releases.
 * `AMSJob` can accept an AMS `ChemicalSystem` instead of a PLAMS `Molecule` as an input system
 * Specific `ConfigSettings` and related settings classes with explicitly defined fields
 * Support for work functions: `AMSResults.get_work_function_results` and `plot_work_function`
+* New `packmol_around` function for packing in non-orthorhombic boxes.
 * Example on `MoleculeFormats`
 * Script `generate_example.sh` to generate documentation pages from notebook examples
 * GitHub workflows for CI and publishing to PyPI

diff --git a/doc/source/components/mol_packmol.rst b/doc/source/components/mol_packmol.rst
@@ -13,6 +13,7 @@ Packmol (`Packmol website <https://m3g.github.io/packmol/download.shtml>`__) is
 The following functions eixst:
 
 * ``packmol`` (for fluids with 1 or more components)
+* ``packmol_around`` (for fluids with 1 or more components, used to pack around an existing system in AMS2025+)
 * ``packmol_on_slab`` (for solid/liquid or solid/gas interfaces with 1 or more components in the fluid)
 * ``packmol_in_void`` (for packing molecules inside crystal voids)
 * ``packmol_microsolvation`` (for microsolvation of a solute with a solvent)
@@ -27,6 +28,8 @@ the packmol program included with the Amsterdam Modeling Suite will be used.
 
 .. autofunction:: packmol
 
+.. autofunction:: packmol_around
+
 .. autofunction:: packmol_on_slab
 
 .. autofunction:: packmol_in_void

diff --git a/doc/source/examples/PackMolExample/PackMol.ipynb b/doc/source/examples/PackMolExample/PackMol.ipynb