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pypi/atomate2

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Package

Source

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Risk Profile

Maturity:Mature

Health:Healthy

Legal:Moderate Risk

Package was not published with a license
License has additional text that may require review before use

Security:Healthy

Package

pypi: atomate2
Version: 0.1.1
Last Release Date: 21 days ago
License: Not specified
Dependencies: PyYAML
click
custodian
>=2024.4.18
emmet-core
>=0.86.1
jobflow
>=0.1.11
monty
>=2024.12.10
numpy
pydantic-settings
>=2.0.3
pydantic
>=2.0.1
pymatgen
>=2024.11.13
pymongo
<=4.16.0
abinit:
abipy
>=0.9.3
netCDF4
<1.7.5
aims:
pymatgen-io-aims
>=0.0.5
pymatgen
>=2025.10.7
amset:
amset
>=0.4.15
pydash
cclib:
cclib
>=1.8.1
mp:
mp-api
>=0.37.5
phonons:
phonopy
>=2.43.6
seekpath
>=2.0.0
lobster:
ijson
>=3.2.2
lobsterpy
>=0.6.0
defects:
dscribe
>=1.2.0
pymatgen-analysis-defects
>=2024.5.11
python-ulid
>=2.7
forcefields:
ase
>=3.26.0
chgnet
>=0.4.2
torchsim:
torch-sim-atomistic
==0.5.0
jdftx:
pymatgen
==2026.3.23
approxneb:
pymatgen-analysis-diffusion
>=2024.7.15
ase:
ase
>=3.26.0
ase-ext:
tblite
>=0.3.0
openmm:
mdanalysis
>=2.8.0
openmm-mdanalysis-reporter
>=0.1.0
openmm
>=8.1.0
fireworks:
fireworks
==2.1.2
strict-openff:
mdanalysis
==2.10.0
monty
==2026.2.18
openmm-mdanalysis-reporter
==0.1.0
openmm
==8.5.0
pymatgen
==2026.3.23
strict-forcefields-generic:
calorine
==3.3
calorine
==3.1
chgnet
==0.4.2
quippy-ase
==0.10.2
sevenn
==0.12.1
deepmd-kit
==3.1.3
tensorflow-cpu
==2.21.0
tensorflow
==2.21.0
mattersim
==1.2.1
ase
<3.28.0
wandb
>=0.24.0
upet
>=0.2.1
strict-forcefields-torch-limited:
matgl
==2.0.6
dgl
==2.2.0
dgl
<=2.4.0
torch
==2.2.2
torch
==2.2.0
torchdata
==0.7.1
nequip
==0.17.1
numpy
==1.26.4
strict-forcefields-e3nn-limited:
mace-torch
==0.3.15
torch-dftd
==0.5.3
strict-forcefields-numpy-limited:
nequip-allegro
==0.8.2
numpy
==1.26.4
strict:
atomate2[ase,ase-ext,cclib,defects,lobster,mp,openmm,phonons]
numpy
<3.0
numba
>=0.60.0
pymatgen
==2026.3.23

Source

Location: materialsproject/atomate2
Last Source Update: 18 days ago
Licenses: Lawrence Berkeley National Labs BSD variant license
Lawrence Berkeley National Labs BSD variant license
Distribution Destinations: pypi/atomate2