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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: 0.1.7
Last Release Date: 8 days ago
License: Not specified
Dependencies: PyYAML
click
custodian
>=2024.4.18
emmet-core
>=0.87.3
jobflow
>=0.1.11
monty
>=2024.12.10
numpy
pydantic-settings
>=2.0.3
pydantic
>=2.0.1
pymatgen
>=2024.11.13
pymatgen-core
>=2026.5.18
pymongo
<=4.19.0
abinit:
abipy
>=0.9.3
netCDF4
>=1.7.4
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
<5, >=4.7.1
seekpath
>=2.0.0
pheasy:
atomate2[phonons]
hiphive
==1.5
numpy
<=2.2
phono3py:
atomate2[phonons]
phono3py
>=4.7
hiphive:
hiphive
==1.5
trainstation
>=1.0
atomate2[phonons]
lobster:
ijson
>=3.2.2
lobsterpy
>=0.6.0
defects:
dscribe
>=1.2.0
pymatgen-analysis-defects
>=2024.5.11
python-ulid
>=2.7
ase:
ase
>=3.26.0
ase-ext:
tblite
>=0.3.0
forcefields-demo:
chgnet
>=0.3.8
atomate2[ase]
torchsim:
torch-sim-atomistic[symmetry]
==0.6.2
torchsim-mace:
torch-sim-atomistic[mace,symmetry]
==0.6.2
torchsim-generic:
torch-sim-atomistic[fairchem,metatomic,nequip,orb,sevenn,symmetry]
==0.6.2
jdftx:
pymatgen
==2026.9.24
approxneb:
pymatgen-analysis-diffusion
>=2024.7.15
openmm:
mdanalysis
>=2.8.0
openmm-mdanalysis-reporter
>=0.1.0
openmm
>=8.1.0
fireworks:
fireworks
==2.1.4
strict-openff:
mdanalysis
==2.11.0
monty
==2026.10.21
openmm-mdanalysis-reporter
==0.1.0
openmm
==8.6.1
pymatgen
==2026.9.24
strict-forcefields-generic:
calorine
==4.0
calorine
==3.1
chgnet
==0.4.2
quippy-ase
==0.10.3
sevenn
==0.13.0
deepmd-kit
==3.2.0
tensorflow-cpu
==2.21.0
tensorflow
==2.21.0
wandb
==0.31.0
upet
==0.2.5
strict-forcefields-torch-limited:
matgl
==4.0.3
nequip
==0.19.1
strict-forcefields-e3nn-limited:
mace-torch
==0.3.16
torch-dftd
==0.5.3
strict-forcefields-numpy-limited:
nequip-allegro
==0.8.3
strict:
atomate2[ase,ase-ext,cclib,defects,lobster,mp,openmm,phonons]
numpy
<3.0
numba
>=0.60.0
pymatgen
==2026.9.24
pymatgen-core
==2026.10.16

Source

Location: materialsproject/atomate2
Last Source Update: 2 days ago
Licenses: Lawrence Berkeley National Labs BSD variant license
Lawrence Berkeley National Labs BSD variant license
Distribution Destinations: pypi/atomate2