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Add view_orbital function SO107 #414

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Merged
dormrod merged 1 commit into from
Jul 13, 2026
Merged

Add view_orbital function SO107 #414

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2 changes: 2 additions & 0 deletions CHANGELOG.md
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Original file line number Diff line number Diff line change
Expand Up @@ -13,12 +13,14 @@ This changelog is effective from the 2025 releases.

### Added
* MultiJob now supports generic Job types for the self.children attribute
* Function `view_orbital` to visualize orbitals of completed AMS jobs

### Changed
* `Molecule.readmol2` can now read non-integer bond orders
* `Molecule.writepdb` now writes default values for res, resnum, fix, and occ columns
* `view` function uses stdin mode for AMSview, reducing overhead for image creation
* `vasp_output_to_ams` now reads the MD time step from `POTIM` in the OUTCAR and labels molecular-dynamics runs (`IBRION = 0`) as such, instead of using a fixed default time step
* `view` function supports AMSJob and rkf as inputs

### Fixed
* Xvfb backend for `view` function with 0 display value
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3 changes: 2 additions & 1 deletion src/scm/plams/__init__.py
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Expand Up @@ -161,7 +161,7 @@
plot_msd,
plot_work_function,
)
from scm.plams.tools.view import view, ViewConfig
from scm.plams.tools.view import view, view_orbital, ViewConfig
from scm.plams.tools.reaction import ReactionEquation
from scm.plams.tools.reaction_energies import (
balance_equation,
Expand Down Expand Up @@ -335,6 +335,7 @@
"plot_msd",
"plot_work_function",
"view",
"view_orbital",
"ViewConfig",
"SDFTrajectoryFile",
"create_sdf_string",
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