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Receive ChemicalStates ownership and chemical_states graph tools from MolSysMT

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Evaluación

Dificultad
5/5
Tiempo estimado
Más de una semana
Aptitud para principiantes
20/100
Tipo de issue
Nueva funcionalidad
Claridad
Bastante claro
Estado de actividad
Activo
Stack tecnológico
python
Área
backend

Línea de trabajo

Read the provider contracts at checkpoint 4e9bf09c4e02d49ab81082bc9a5706d6bab3c3f1 and the referenced MolSysMT and MolSysSuite issues (#255 and #155). Trace the production/preparation and qualification routes listed in the issue, including graph calls, bond access, and source atom maps; identify executable compatibility guards before claiming source compatibility. Done means the specified ChemicalStates migration is received and guarded, with installed artifacts qualified separately; this notice authorizes no client edits or release.

Escrito por el modelo de indexación a partir del texto del issue.

Descripción

component:molsysmt

What — Receive the maintainer-approved pre-1.0 MolSysMT ChemicalStates/Topology migration under uibcdf/molsysmt#255, coordinated by uibcdf/molsyssuite#155.

How — Migrate graph calls and bond access to the selected chemical state while retaining actual source atom/structure maps, prepared-writer/read-back identity, state refusals and scientific torsion criteria. Receive safe chemical edits/copies without introducing a local chemistry or serializer fallback. Preserve original qualified sources and artifacts.

Why — Read-only inspection at 8d40870724e21cf579ce4d5289d46b5d8a5aaa1c: Production/preparation and qualification routes use topology graph APIs for torsion classification, fragments, selected covalent blocks and atom correspondence; some developer controls read topology.bonds.

Provider checkpoint — 4e9bf09c4e02d49ab81082bc9a5706d6bab3c3f8 records the target contracts; existing runtime APIs are still present. Topology will retain stable atoms/groups/molecules/chains, while bonds, components and assignments belong to ChemicalStates. The nine existing graph tools move from msm.topology to msm.chemical_states. H5MSM root stays 0.5; topology/dictionary sub-schemas may advance. Scientific methods/units/provenance and sparse Interactions behavior are retained.

State and acceptance — Advance notice, not a delivered runtime change or a published dependency minimum. Keep current pins until the provider implementation is ready. Record the exact receiving provider/client sources and executable guards before claiming source compatibility; separately qualify installed artifacts. No client source edits, release/tag/package publication or new scientific profile is authorized by this notice. The provider record tracks receiving issues and pending evidence.

Lenguaje dominante
Python
Estrellas
1
Forks
0
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Preparar el entorno

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Primeros pasos

  1. Lee el issue completo y luego la guía de contribución del proyecto.
  2. Comenta en el issue que vas a ocuparte — evita que dos personas hagan lo mismo.
  3. Haz un fork del repositorio y trabaja en una rama.
  4. Abre un pull request que haga referencia al número del issue.

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