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Fixing repo for release (#97)
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* Changing EntryData for Schema

Pumped new version nomad-lab

* Added badge for python versions
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@JosePizarro3
JosePizarro3 authored Jul 2, 2024
1 parent 97487d2 commit 50fc8bd
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1 change: 1 addition & 0 deletions README.md
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[![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)



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6 changes: 1 addition & 5 deletions pyproject.toml
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Expand Up @@ -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"
Expand All @@ -30,7 +27,7 @@ maintainers = [
]
license = { file = "LICENSE" }
dependencies = [
"nomad-lab>=1.2.2dev578",
"nomad-lab>=1.3.0",
"matid>=2.0.0.dev2",
]

Expand All @@ -47,7 +44,6 @@ dev = [
"pytest-timeout",
"pytest-cov",
"structlog",
"lxml_html_clean>=0.1.0"
]

[tool.ruff]
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6 changes: 3 additions & 3 deletions src/nomad_simulations/schema_packages/general.py
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Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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!).
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2 comments on commit 50fc8bd

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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py14286%53–55
   atoms_state.py1902189%32–34, 220–223, 247, 302–303, 371–372, 374, 556, 568–569, 630–634, 649–653, 660
   general.py75791%30–31, 99, 163, 273–274, 284
   model_method.py2657771%29–31, 190–193, 196–203, 295–296, 316, 337–356, 372–398, 401–418, 772, 783, 825–832, 870, 889, 969, 1026, 1101, 1215
   model_system.py2612292%45–47, 514–517, 565–572, 746–747, 969–973, 979–980, 988–989, 994, 1017
   numerical_settings.py2636575%32–34, 166, 236, 238–239, 242–245, 249–250, 257–260, 269–272, 276–279, 281–284, 289–292, 298–301, 472–499, 574, 609–612, 636, 639, 684, 686–689, 693, 697, 744, 748–769, 824–825, 892, 901–903, 906
   outputs.py101892%26–27, 230–233, 273–276, 301, 303
   physical_property.py94496%38–40, 219
   variables.py641183%27–29, 115, 138, 158–159, 162, 184, 207, 227
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%27–29, 154–155
   band_structure.py1112280%28–30, 250–283, 296, 303, 339–340, 343
   energies.py26581%26–28, 58, 86
   fermi_surface.py17476%26–28, 59
   hopping_matrix.py29583%26–28, 76, 111
   permittivity.py48883%26–28, 116–124
   spectral_profile.py25612452%28–30, 76–79, 114–117, 218–319, 375–387, 412–415, 435, 440–443, 485–521, 545, 592–595, 611–612, 617–623
src/nomad_simulations/schema_packages/utils
   utils.py681479%26–28, 78–87, 96–97, 102, 105
TOTAL195640879% 

Tests Skipped Failures Errors Time
303 0 💤 0 ❌ 0 🔥 2.463s ⏱️

@github-actions
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Coverage

Coverage Report
FileStmtsMissCoverMissing
src/nomad_simulations
   __init__.py4250%3–4
   _version.py11282%5–6
src/nomad_simulations/schema_packages
   __init__.py14286%53–55
   atoms_state.py1902189%32–34, 220–223, 247, 302–303, 371–372, 374, 556, 568–569, 630–634, 649–653, 660
   general.py75791%30–31, 99, 163, 273–274, 284
   model_method.py2657771%29–31, 190–193, 196–203, 295–296, 316, 337–356, 372–398, 401–418, 772, 783, 825–832, 870, 889, 969, 1026, 1101, 1215
   model_system.py2612292%45–47, 514–517, 565–572, 746–747, 969–973, 979–980, 988–989, 994, 1017
   numerical_settings.py2636575%32–34, 166, 236, 238–239, 242–245, 249–250, 257–260, 269–272, 276–279, 281–284, 289–292, 298–301, 472–499, 574, 609–612, 636, 639, 684, 686–689, 693, 697, 744, 748–769, 824–825, 892, 901–903, 906
   outputs.py101892%26–27, 230–233, 273–276, 301, 303
   physical_property.py94496%38–40, 219
   variables.py641183%27–29, 115, 138, 158–159, 162, 184, 207, 227
src/nomad_simulations/schema_packages/properties
   band_gap.py51590%27–29, 154–155
   band_structure.py1112280%28–30, 250–283, 296, 303, 339–340, 343
   energies.py26581%26–28, 58, 86
   fermi_surface.py17476%26–28, 59
   hopping_matrix.py29583%26–28, 76, 111
   permittivity.py48883%26–28, 116–124
   spectral_profile.py25612452%28–30, 76–79, 114–117, 218–319, 375–387, 412–415, 435, 440–443, 485–521, 545, 592–595, 611–612, 617–623
src/nomad_simulations/schema_packages/utils
   utils.py681479%26–28, 78–87, 96–97, 102, 105
TOTAL195640879% 

Tests Skipped Failures Errors Time
303 0 💤 0 ❌ 0 🔥 2.311s ⏱️

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