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dev-python/atomate

atomate has implementations of FireWorks workflows for Materials Science

Screenshots

  • atomate-1.1.0
    ~amd64 ~x86
    complete defects phonons plotting qchem python_targets_python3_11 python_targets_python3_12 python_targets_python3_13 python_targets_python3_14

    View      Download      Browse     License: modified BSD   
    Overlay: pypi

Runtime Dependencies

atomate-1.1.0





dev-python/custodian[python_targets_python3_11
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dev-python/FireWorks[python_targets_python3_11
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dev-python/maggma[python_targets_python3_11
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dev-python/monty[python_targets_python3_11
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dev-python/networkx[python_targets_python3_11
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dev-python/numpy[python_targets_python3_11
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dev-python/pandas[python_targets_python3_11
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dev-python/paramiko[python_targets_python3_11
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dev-python/pydash[python_targets_python3_11
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dev-python/pymatgen-analysis-diffusion[python_targets_python3_11
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dev-python/pymatgen-analysis-defects[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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dev-python/pymatgen[python_targets_python3_11
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,python_targets_python3_13
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dev-python/pymongo[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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>=dev-python/pyyaml-5.1.2[python_targets_python3_11
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,python_targets_python3_12
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dev-python/ruamel-yaml[python_targets_python3_11
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dev-python/scipy[python_targets_python3_11
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,python_targets_python3_13
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>=dev-python/tqdm-4.65.0[python_targets_python3_11
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,python_targets_python3_13
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complete?
      ( >=dev-python/matplotlib-1.5.2[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

complete?
      ( dev-python/phonopy[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

complete?
      ( dev-python/openbabel-wheel[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

complete?
      ( >=dev-python/boto3-1.28.15[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

complete?
      ( >=dev-python/flask-2.3.2[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

complete?
      ( >=dev-python/coverage-7.2.7[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

complete?
      ( >=dev-python/moto-4.1.14[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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complete?
      ( >=dev-python/pytest-cov-4.1.0[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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complete?
      ( >=dev-python/pytest-7.4.0[python_targets_python3_11
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,python_targets_python3_12
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defects?
      ( dev-python/pymatgen-analysis-defects[python_targets_python3_11
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,python_targets_python3_12
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phonons?
      ( dev-python/phonopy[python_targets_python3_11
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,python_targets_python3_13
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plotting?
      ( >=dev-python/matplotlib-1.5.2[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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,python_targets_python3_14
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] )

qchem?
      ( dev-python/openbabel-wheel[python_targets_python3_11
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,python_targets_python3_12
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,python_targets_python3_13
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] )

python_targets_python3_11?
      ( dev-lang/python:3.11 )

python_targets_python3_12?
      ( dev-lang/python:3.12 )

python_targets_python3_13?
      ( dev-lang/python:3.13 )

python_targets_python3_14?
      ( dev-lang/python:3.14 )