diff --git a/docs/releasehistory.md b/docs/releasehistory.md index 8c1427a9c..943b53923 100644 --- a/docs/releasehistory.md +++ b/docs/releasehistory.md @@ -6,7 +6,7 @@ Releases follow the `major.minor.micro` scheme recommended by [PEP440](https://w * `minor` increments add features but do not break API compatibility * `micro` increments represent bugfix releases or improvements in documentation -## Current development +## 0.13.0 ### New features - [PR #1567](https://github.com/openforcefield/openff-toolkit/pull/1567): Allows setting `Molecule.name` in `Molecule.from_smiles`, `from_inchi`, `from_polymer_pdb`, and `from_pdb_and_smiles`. diff --git a/docs/users/developing.md b/docs/users/developing.md index a47100973..d0c2ff91a 100644 --- a/docs/users/developing.md +++ b/docs/users/developing.md @@ -214,20 +214,20 @@ The OpenMM implementation provided by the OpenFF Toolkit either produces an `ope Exceptions are raised when parameters are incompatible with OpenMM (`IncompatibleParameterError`) or otherwise against spec (`SMIRNOFFSpecError`), and also when they are appropriate for the spec but not yet implemented in the toolkit (`SMIRNOFFSpecUnimplementedError`). This table describes which [`NonbondedMethod`](http://docs.openmm.org/latest/userguide/application.html?highlight=ljpme#nonbonded-interactions) is used in the produced `NonbondedForce`, or else which exception is raised. -| vdw_method | electrostatics_method | periodic | OpenMM Nonbonded method or exception | Common case | -|------------|-----------------------|----------|--------------------------------------|---| -| cutoff | Coulomb | True | raises `IncompatibleParameterError` -| cutoff | Coulomb | False | `openmm.NonbondedForce.NoCutoff` -| cutoff | reaction-field | True | raises `SMIRNOFFSpecUnimplementedError` -| cutoff | reaction-field | False | raises `SMIRNOFFSpecError` -| cutoff | PME | True | `openmm.NonbondedForce.PME` | * | -| cutoff | PME | False | `openmm.NonbondedForce.NoCutoff` -| LJPME | Coulomb | True | raises `IncompatibleParameterError` -| LJPME | Coulomb | False | `openmm.NonbondedForce.NoCutoff` -| LJPME | reaction-field | True | raises `IncompatibleParameterError` -| LJPME | reaction-field | False | raises `SMIRNOFFSpecError` -| LJPME | PME | True | `openmm.NonbondedForce.LJPME` -| LJPME | PME | False | `openmm.NonbondedForce.NoCutoff` +| vdw_method | electrostatics_method | periodic | OpenMM Nonbonded method or exception | Common case | +|------------|-----------------------|----------|-----------------------------------------|-------------| +| cutoff | Coulomb | True | raises `IncompatibleParameterError` | | +| cutoff | Coulomb | False | `openmm.NonbondedForce.NoCutoff` | | +| cutoff | reaction-field | True | raises `SMIRNOFFSpecUnimplementedError` | | +| cutoff | reaction-field | False | raises `SMIRNOFFSpecError` | | +| cutoff | PME | True | `openmm.NonbondedForce.PME` | * | +| cutoff | PME | False | `openmm.NonbondedForce.NoCutoff` | | +| LJPME | Coulomb | True | raises `IncompatibleParameterError` | | +| LJPME | Coulomb | False | `openmm.NonbondedForce.NoCutoff` | | +| LJPME | reaction-field | True | raises `IncompatibleParameterError` | | +| LJPME | reaction-field | False | raises `SMIRNOFFSpecError` | | +| LJPME | PME | True | `openmm.NonbondedForce.LJPME` | | +| LJPME | PME | False | `openmm.NonbondedForce.NoCutoff` | | Notes: * The most commonly-used case (including the Parsley line) is in the fifth row (cutoff vdW, PME electrostatics, periodic topology) and marked with an asterisk. @@ -397,8 +397,8 @@ The CI matrix is currently as follows: +-----------------------+------------+-----------+-------------+------------+-----------+-------------+ | Python 3.10 | **Test** | Skip | Skip | **Test** | Skip | Skip | +-----------------------+------------+-----------+-------------+------------+-----------+-------------+ -| Python 3.11 and newer | Pending upstream support | +| Python 3.11 and newer | Pending upstream support | +-----------------------+------------+-----------+-------------+------------+-----------+-------------+ -| Python 3.12 and newer | Pending official releases and upstream support +| Python 3.12 and newer | Pending official releases and upstream support | +-----------------------+------------+-----------+-------------+------------+-----------+-------------+ :::