diff --git a/README.md b/README.md index 1a5796a4..cd27b270 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,7 @@ [![NOMAD](https://img.shields.io/badge/Open%20NOMAD-lightgray?logo=data:image/svg+xml;base64,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)](https://nomad-lab.eu/prod/v1/staging/gui/) ![](https://coveralls.io/repos/github/nomad-coe/nomad-simulations/badge.svg?branch=develop) ![](https://img.shields.io/pypi/v/nomad-simulations) +![](https://img.shields.io/pypi/pyversions/nomad-simulations) diff --git a/pyproject.toml b/pyproject.toml index 597f608e..d9d5d0ef 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -8,9 +8,6 @@ classifiers = [ "Operating System :: OS Independent", "Programming Language :: Python", "Programming Language :: Python :: 3.9", - "Programming Language :: Python :: 3.10", - "Programming Language :: Python :: 3.11", - "Programming Language :: Python :: 3.12", "License :: OSI Approved :: Apache Software License", ] name = "nomad-simulations" @@ -30,7 +27,7 @@ maintainers = [ ] license = { file = "LICENSE" } dependencies = [ - "nomad-lab>=1.2.2dev578", + "nomad-lab>=1.3.0", "matid>=2.0.0.dev2", ] @@ -47,7 +44,6 @@ dev = [ "pytest-timeout", "pytest-cov", "structlog", - "lxml_html_clean>=0.1.0" ] [tool.ruff] diff --git a/src/nomad_simulations/schema_packages/general.py b/src/nomad_simulations/schema_packages/general.py index 3a27b044..9f5e8127 100644 --- a/src/nomad_simulations/schema_packages/general.py +++ b/src/nomad_simulations/schema_packages/general.py @@ -21,7 +21,7 @@ import numpy as np from nomad.config import config -from nomad.datamodel.data import EntryData +from nomad.datamodel.data import Schema from nomad.datamodel.metainfo.annotations import ELNAnnotation from nomad.datamodel.metainfo.basesections import Activity, Entity from nomad.metainfo import Datetime, Quantity, SchemaPackage, Section, SubSection @@ -163,7 +163,7 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: pass -class Simulation(BaseSimulation, EntryData): +class Simulation(BaseSimulation, Schema): """ A `Simulation` is a computational calculation that produces output data from a given input model system and input (model) methodological parameters. The output properties obtained from the simulation are stored @@ -264,7 +264,7 @@ def get_composition_recurs(system: ModelSystem, atom_labels: List[str]) -> None: get_composition_recurs(system=system_parent, atom_labels=atom_labels) def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: - super(EntryData, self).normalize(archive, logger) + super(Schema, self).normalize(archive, logger) # Finding which is the representative system of a calculation: typically, we will # define it as the last system reported (TODO CHECK THIS!).