chemtrain

View on PyPIReverse Dependencies (0)

0.1.0 chemtrain-0.1.0-py3-none-any.whl

Wheel Details

Project: chemtrain
Version: 0.1.0
Filename: chemtrain-0.1.0-py3-none-any.whl
Download: [link]
Size: 176347
MD5: 17a24f6ec2feb162471285e0fa4d4cfa
SHA256: 5e26020ed26a806dc1818e7ced10abb726ad2457a0d696a71c1a8f249b6b29dd
Uploaded: 2024-09-02 16:13:23 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: chemtrain
Version: 0.1.0
Summary: Machine-learning deep molecular dynamics potentials.
Author-Email: Stephan Thaler <stephan.thaler[at]tum.de>, Paul Fuchs <paul.fuchs[at]tum.de>
Project-Url: Documentation, https://chemtrain.readthedocs.io/en/latest/
Project-Url: Source, https://github.com/tummfm/chemtrain
Project-Url: Bug Tracker, https://github.com/tummfm/chemtrain/issues
License: Apache-2.0
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: MacOS
Classifier: Operating System :: POSIX :: Linux
Classifier: Topic :: Scientific/Engineering
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Requires-Python: >=3.10
Requires-Dist: jax (<=0.4.30)
Requires-Dist: jaxlib (<=0.4.30)
Requires-Dist: scipy (<1.13)
Requires-Dist: jax-md
Requires-Dist: jax-sgmc
Requires-Dist: optax
Requires-Dist: dm-haiku
Requires-Dist: sympy
Requires-Dist: tree-math
Requires-Dist: cloudpickle
Requires-Dist: chex
Requires-Dist: blackjax (==0.3.0)
Requires-Dist: jaxopt
Requires-Dist: dm-tree
Requires-Dist: networkx
Requires-Dist: mdtraj; extra == "all"
Requires-Dist: matplotlib; extra == "all"
Requires-Dist: tomli; extra == "all"
Requires-Dist: tomli-w; extra == "all"
Requires-Dist: sphinx (>=3); extra == "docs"
Requires-Dist: sphinx-book-theme; extra == "docs"
Requires-Dist: sphinx-autodoc-typehints (==1.11.1); extra == "docs"
Requires-Dist: myst-nb; extra == "docs"
Requires-Dist: matplotlib; extra == "docs"
Requires-Dist: sphinx-remove-toctrees; extra == "docs"
Requires-Dist: jax (==0.3.25); extra == "stable"
Requires-Dist: jaxlib (==0.3.25); extra == "stable"
Requires-Dist: chex (==0.1.5); extra == "stable"
Requires-Dist: orbax-checkpoint (==0.1.1); extra == "stable"
Requires-Dist: orbax (==0.1.1); extra == "stable"
Requires-Dist: pylint; extra == "test"
Requires-Dist: pytest; extra == "test"
Requires-Dist: pytest-mock; extra == "test"
Provides-Extra: all
Provides-Extra: docs
Provides-Extra: stable
Provides-Extra: test
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: LICENSE_SHORT
[Description omitted; length: 5741 characters]

WHEEL

Wheel-Version: 1.0
Generator: setuptools (74.0.0)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
chemtrain/__init__.py sha256=ZuENEeXW4Cs66qnxdjjMn5nrXU5PhcgmM6OzgwAp8W8 648
chemtrain/typing.py sha256=Wy9BDy3Fi-vS-QNAkniMYHgG8SP3aq5m5eesgNMY05Y 3141
chemtrain/util.py sha256=nA5fLp7U2Wkx-Y8D9Lg9-vFP7WgNh2LngGG_D-91YKY 9856
chemtrain/version.py sha256=-dHTz5RgPCWmkH9JSPXWg4bNb6RtR9hiGbRGl399DBU 634
chemtrain/data/__init__.py sha256=9BmCFBPzHOUOVLbyqeukudgt7VswATStfceZo2osVaM 648
chemtrain/data/data_loaders.py sha256=RE1ZnI2N7g3GqZLwVY3A-mZpdVoFaYePoIq67BBvgUk 6440
chemtrain/data/preprocessing.py sha256=mQmFjlvjQD27j1vdTBiBY3En3UEkHfjkw9RU2lk_7d8 10068
chemtrain/ensemble/__init__.py sha256=MI_G8CdCrw1zo1Eef3_qm4VsrYrRxIvCUZX8MGCjnwE 675
chemtrain/ensemble/evaluation.py sha256=SX_mM8P0ObF3yy_0_m8o-gz_-EEvBQLy0k62mZxHW1o 8350
chemtrain/ensemble/reweighting.py sha256=LZ7aY2v4mJ-D13fijr64QHoVGLiOAOO689KOh849hAg 43394
chemtrain/ensemble/sampling.py sha256=8pz-Z2oAsPz9E3BelnSofbLjkIUctecz4G4ScHlP7xI 21599
chemtrain/ensemble/templates.py sha256=nOv9qfoYFuQOrtdopXF02hjqZRU2Ie6ALV054AvE1n0 2137
chemtrain/learn/__init__.py sha256=tBOQgBAER5oBGqw5jaxtMgexVU9vUZW-UbqSAGgneyM 688
chemtrain/learn/difftre.py sha256=w-fyzIOV0MUYWzh1lzgQP4HFrqvjzxVSLhPLVUB8A4U 17122
chemtrain/learn/force_matching.py sha256=cDbK1mvtXyHbA-F8EU09Pin27hDfTr1ozT2-4CRng1Q 8827
chemtrain/learn/max_likelihood.py sha256=WxhcxhEE6J3NoiRnxqFMJ0W5mPPvnz_KATGSLo9oe80 16430
chemtrain/learn/probabilistic.py sha256=-tgxgRwqctqy3fmyW2s5Lag2glpo6e8bB52zD4mK3sg 22609
chemtrain/learn/property_prediction.py sha256=RETf-gXG19r-9l1i29dGXtJzsmyaEhd5asdgl_EjUsg 4654
chemtrain/quantity/__init__.py sha256=HZMIrjK-ojOPKuXXzFUyqij3R450EVVeHxCOnIPG-hA 659
chemtrain/quantity/constants.py sha256=BhzQLe2R_7eYyU8FWml4NObtY7rZYwybaqPIHL_vY0w 4253
chemtrain/quantity/observables.py sha256=v0nnLmjv6sZ5PZ5PGate_pAnKxG9LD57UDumGxT02rs 17336
chemtrain/quantity/property_prediction.py sha256=iG8UXPsoG-7ltjpKmXkquerCGS0wHNXK9nQK5TXpCwc 13919
chemtrain/quantity/targets/__init__.py sha256=Y0Afnn3GBCpQmsCQ8fAhPbCmC5kbafXX-T9JFIyVdw8 734
chemtrain/quantity/targets/structure.py sha256=UTLiZZVT4YcIP4nA-TrCtuW-MozHNBx4ClMa08yRhGQ 12049
chemtrain/quantity/targets/thermodynamics.py sha256=X3UWdl354v_tEKtOky6qAIQqbuJKfCvxDce4Vd-PFnc 6881
chemtrain/quantity/targets/util.py sha256=HILRQ1l6QbhXhXNnvrI0m0xejVaVfJ-Cgze3quWX5fs 8129
chemtrain/trainers/__init__.py sha256=cgqZYGYjOstk8S5QTYJAQQ8tObXFXaCZUmBeSLPj5k4 831
chemtrain/trainers/base.py sha256=PSz-ebJpHheUKX88sbZGdefr5q0-MbwZ9RfKJNwvP1U 51807
chemtrain/trainers/extensions.py sha256=DdrdVBgO7slyIm7-6fBf3494kff-K6CfiITiMJ0FJIA 3777
chemtrain/trainers/trainers.py sha256=-Ogv7BPsnL0qoKCdsw7JaUhav94ykKYIoMzayCJMXdQ 48849
jax_md_mod/__init__.py sha256=TdS7cbCjqIJZrmn2w9vO4IRTTqx6bv0wKT_7yOMelBA 3163
jax_md_mod/custom_energy.py sha256=kIs6cXvrT5kMgVwTUaSSCn580oeUAp9rBdR91knII4E 24886
jax_md_mod/custom_interpolate.py sha256=nVRmeuP1OPqBaV6i-WQWp0_YWmoMfIp42YdIKFn-tsc 4546
jax_md_mod/custom_partition.py sha256=dzmK8grfyn851gCQUaaducQ5oH_A-FdMo1rqnw8FS6Y 11570
jax_md_mod/custom_quantity.py sha256=piSt91Eb5kLULG1gIi9xKTIc7Qh5zo1bLDekPmvtGO4 59758
jax_md_mod/custom_space.py sha256=aU-K_jNTzVJwuKOVzpDWRObcXc0DWZBtxjUWjZFim_U 1826
jax_md_mod/io.py sha256=-dZK1tODrgvBv07KllGB2Gol3ahHPx4CfXWFgfawBMg 6785
jax_md_mod/model/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
jax_md_mod/model/dimenet_basis_util.py sha256=WRC3ZVf_v1zXm4HwvEML8ngypB--RerQSK2RYQxvFDA 5219
jax_md_mod/model/dropout.py sha256=JtEfCBsTGOhj-VjqDQ8ZunqJHZfIC9YSpahA-faoEys 9124
jax_md_mod/model/layers.py sha256=1-XJKewDM3AQxIb_NvFkST2biqOt1eByNvaPLE9dUJg 21615
jax_md_mod/model/neural_networks.py sha256=UhnTFyrgX7TeJKpKavgUzQn0hdUhwsl_sMoLsbLwyMs 21157
jax_md_mod/model/prior.py sha256=SVPZIMIoBJ3HASErifrepRIU-E-gRjzAaqSaQidW7Lo 36758
jax_md_mod/model/sparse_graph.py sha256=Ebu417y1mTXpDuoR5w1zGHoNmAvJe529vP15ZZeV8fs 26063
chemtrain-0.1.0.dist-info/LICENSE sha256=xx0jnfkXJvxRnG63LTGOxlggYnIysveWIZ6H3PNdCrQ 11357
chemtrain-0.1.0.dist-info/LICENSE_SHORT sha256=BGoYCQyG_dkt2n6AzeoUg-g9XPen3b5N8a9O6ZwgZsk 611
chemtrain-0.1.0.dist-info/METADATA sha256=91H4bQM0pw3nQRlpIghl6OvURCLTNZ6HVYnFkUc0RrE 8011
chemtrain-0.1.0.dist-info/WHEEL sha256=UvcQYKBHoFqaQd6LKyqHw9fxEolWLQnlzP0h_LgJAfI 91
chemtrain-0.1.0.dist-info/top_level.txt sha256=fNcZihJqFpj3Iz-QxddZY_KZ0wqP16_Cn-0rNCiKFT8 21
chemtrain-0.1.0.dist-info/RECORD

top_level.txt

chemtrain
jax_md_mod