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0.9.4

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aiida-crystal-dft

Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the MPDS online ecosystem

aiidaplugin
Published25 Mar 2026
Direct dependencies28
Transitive dependenciesNot calculated

README

Version 0.9.4 documentation

aiida-crystal-dft

DOI

This is the AiiDA plugin for running the CRYSTAL code, spin-off from the aiida-crystal17 plugin by Chris Sewell. The plugin can be used as any other AiiDA plugin.

License

MIT © Andrey Sobolev and Evgeny Blokhin, Tilde Materials Informatics

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Declared dependencies 29

Native requirements
28 direct targetsNot calculated transitive count
Package / targetRequirementRelationship
numpy
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
numpy>=1.17.5runtime
scipy
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
scipy>=1.2.1runtime
aiida-core
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
aiida-core==2.6.4runtime
pycrystal
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pycrystal>=1.1.0runtime
mpds_client
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
mpds_client>=0.24runtime
pyparsing
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pyparsing>2.3.1runtime
ase
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
ase>=3.19runtime
spglib
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
spglibruntime
jinja2
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
jinja2>=2.10runtime
jsonschema
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
jsonschema>=3.0.1runtime
click
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
click>=7.1.1runtime
packaging
Environment
{
  "extras": "",
  "marker": null,
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
packagingruntime
sphinx
Environment
{
  "extras": "",
  "marker": "extra == \"docs\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
sphinx; extra == "docs"runtime
pre-commit
Environment
{
  "extras": "",
  "marker": "extra == \"pre-commit\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pre-commit==1.10.5; extra == "pre-commit"runtime
yapf
Environment
{
  "extras": "",
  "marker": "extra == \"pre-commit\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
yapf==0.22.0; extra == "pre-commit"runtime
prospector
Environment
{
  "extras": "",
  "marker": "extra == \"pre-commit\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
prospector==1.1.2; extra == "pre-commit"runtime
pylint
Environment
{
  "extras": "",
  "marker": "extra == \"pre-commit\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pylint==1.8.4; extra == "pre-commit"runtime
mock
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
mock==2.0.0; extra == "testing"runtime
pgtest
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pgtest>=1.1.0; extra == "testing"runtime
sqlalchemy-diff
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
sqlalchemy-diff==0.1.3; extra == "testing"runtime
pytest
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pytest>=6.2.0; extra == "testing"runtime
wheel
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
wheel>=0.31; extra == "testing"runtime
aiida-testing-dev
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
aiida-testing-dev; extra == "testing"runtime
coverage
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
coverage; extra == "testing"runtime
flake8
Environment
{
  "extras": "",
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  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
flake8; extra == "testing"runtime
pytest
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pytest; extra == "testing"runtime
pytest-cov
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pytest-cov; extra == "testing"runtime
pytest-timeout
Environment
{
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  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
pytest-timeout; extra == "testing"runtime
reentry
Environment
{
  "extras": "",
  "marker": "extra == \"testing\"",
  "requires_python": ">=3.8",
  "evaluation": "NOT_EVALUATED"
}
reentry; extra == "testing"runtime

Distribution files

1 collected
aiida_crystal_dft-0.9.4.tar.gz

sdist · 558.03 KB · Python source

Source file

Repository

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tilde-lab/aiida-crystal-dft

Shared repository data · GitHub

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Meaningful changes
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Observed since 21 Oct, 10:57 UTC

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Record identity

package_version:105b211d5cee1bfc0462fd80862ec600caf11c4c9bf19cb58c396ccd5521fe99

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