pymatgen>=2024.11.13
ase>=3.24.0
numpy
typing
torch
hiphive

[:python_version < "3.11"]
atomate2[strict]==0.0.21

[:python_version < "3.12"]
numpy<2
quippy-ase==0.9.14
f90wrap==0.2.16

[:python_version >= "3.11"]
atomate2[strict]>=0.1.5

[:python_version >= "3.12"]
quippy-ase==0.10.3
f90wrap==0.3.0

[aims]

[aims:python_version < "3.12"]
pyfhiaims

[docs]
autodoc_pydantic==2.2.0
ipython
jsonschema[format]
myst_parser==4.0.1
numpydoc==1.10.0
sphinx-copybutton==0.5.2
sphinx==8.1.3
sphinx_design==0.6.1
myst-nb==1.4.0
sphinx-book-theme==1.1.0
sphinxcontrib-mermaid
nbconvert==7.17.1

[pacemaker]
numpy==1.26.4
pandas>=2.2
scipy
ruamel.yaml
psutil
scikit-learn==1.5.0

[strict-base]
ase>=3.24.0
torch
numpy
typing
scipy<=1.17.1

[strict-base:python_version < "3.11"]
atomate2[strict]==0.0.21

[strict-base:python_version < "3.12"]
quippy-ase==0.9.14
hiphive==1.4
numpy<2

[strict-base:python_version >= "3.11"]
atomate2[strict]==0.1.5

[strict-base:python_version >= "3.12"]
quippy-ase==0.10.3

[strict-mace]

[strict-mace:python_version < "3.11"]
mace-torch==0.3.14

[strict-mace:python_version < "3.12"]
numpy<2

[strict-mace:python_version >= "3.11"]
mace-torch==0.3.16

[strict-matgl]

[strict-matgl:python_version < "3.11"]
matgl==1.3.0
torchdata<=0.7.1

[strict-matgl:python_version < "3.12"]
numpy<2

[strict-matgl:python_version >= "3.11"]
matgl[dgl]==3.0.2
torchdata==0.8.0
torch==2.13.0

[strict-matgl:sys_platform != "linux"]
dgl<=2.2.0

[strict-matgl:sys_platform == "linux"]
dgl<=2.4

[strict-nep]

[strict-nep:python_version < "3.12"]
calorine==3.1

[strict-nep:python_version >= "3.12"]
calorine==3.3

[strict-nequip]

[strict-nequip:python_version < "3.11"]
nequip==0.6.1

[strict-nequip:python_version < "3.12"]
numpy<2

[strict-nequip:python_version >= "3.11"]
nequip==0.19.0

[tests]
pytest
pytest-mock
pytest-split
pytest-cov
types-setuptools
nbmake
pre-commit>=2.12.1

[workflow-managers]
FireWorks==2.0.4
jobflow-remote==1.0.1
