From e17ba14c1a468970f0a17cd30b1529d97e76f729 Mon Sep 17 00:00:00 2001 From: JosePizarro3 Date: Tue, 2 Jul 2024 14:59:45 +0200 Subject: [PATCH] Changing EntryData for Schema Pumped new version nomad-lab --- pyproject.toml | 6 +----- src/nomad_simulations/schema_packages/general.py | 6 +++--- 2 files changed, 4 insertions(+), 8 deletions(-) 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!).