PySCF with autodiff
Verified details
These details have been verified by PyPIProject links
GitHub Statistics
Maintainers
Project description
PySCF with Auto-differentiation
Installation
- To install the latest release, run:
pip install pyscfad
- To install the CUDA compatible version, run:
pip install pyscfad[cuda12]
- To install the development version, run:
pip install git+https://github.com/fishjojo/pyscfad.git
The dependent C/C++ library pyscfadlib can be compiled from source following the instruction
here.
pyscfad depends on
jax>=0.7.1,<0.9,
pyscfadlib>=0.2,
pyscf>=2.3, and
pyscf-properties.
Citing PySCFAD
The following paper should be cited in publications utilizing the PySCFAD program package:
Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond, X. Zhang, G. K.-L. Chan, J. Chem. Phys., 157, 204801 (2022)
Project details
Verified details
These details have been verified by PyPIProject links
GitHub Statistics
Maintainers
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
Built Distribution
Filter files by name, interpreter, ABI, and platform.
If you're not sure about the file name format, learn more about wheel file names.
Copy a direct link to the current filters
File details
Details for the file pyscfad-0.2.0.tar.gz.
File metadata
- Download URL: pyscfad-0.2.0.tar.gz
- Upload date:
- Size: 171.0 kB
- Tags: Source
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/6.1.0 CPython/3.13.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
f27ec840c11676e4056e87ae64bdb3a81f60cafad1bac1995284e2c03dfcdd93
|
|
| MD5 |
15971fab894aba6a58cd85d9faa3c069
|
|
| BLAKE2b-256 |
cc275506a5081de94c8de59f3db6f3068b54064ee0c0a1e19592aeab0f44419d
|
Provenance
The following attestation bundles were made for pyscfad-0.2.0.tar.gz:
Publisher:
publish_pyscfad.yml on fishjojo/pyscfad
-
Statement:
-
Statement type:
https://in-toto.io/Statement/v1 -
Predicate type:
https://docs.pypi.org/attestations/publish/v1 -
Subject name:
pyscfad-0.2.0.tar.gz -
Subject digest:
f27ec840c11676e4056e87ae64bdb3a81f60cafad1bac1995284e2c03dfcdd93 - Sigstore transparency entry: 771874998
- Sigstore integration time:
-
Permalink:
fishjojo/pyscfad@4dc0a019da4fc535c1a99db14ab1a35af24acfd7 -
Branch / Tag:
refs/tags/v0.2.0 - Owner: https://github.com/fishjojo
-
Access:
public
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
publish_pyscfad.yml@4dc0a019da4fc535c1a99db14ab1a35af24acfd7 -
Trigger Event:
release
-
Statement type:
File details
Details for the file pyscfad-0.2.0-py3-none-any.whl.
File metadata
- Download URL: pyscfad-0.2.0-py3-none-any.whl
- Upload date:
- Size: 279.8 kB
- Tags: Python 3
- Uploaded using Trusted Publishing? Yes
- Uploaded via: twine/6.1.0 CPython/3.13.7
File hashes
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 |
979be8f2dd7843c937fdaeb716818b1860dfdd5b0e5cf7d52d7f86a139b21e2d
|
|
| MD5 |
93b9b313ad8cd6af53c6ae037d0a3694
|
|
| BLAKE2b-256 |
4334bb660a2f74e104979fd34916e12525069498c86805b14a88e3617f78adbf
|
Provenance
The following attestation bundles were made for pyscfad-0.2.0-py3-none-any.whl:
Publisher:
publish_pyscfad.yml on fishjojo/pyscfad
-
Statement:
-
Statement type:
https://in-toto.io/Statement/v1 -
Predicate type:
https://docs.pypi.org/attestations/publish/v1 -
Subject name:
pyscfad-0.2.0-py3-none-any.whl -
Subject digest:
979be8f2dd7843c937fdaeb716818b1860dfdd5b0e5cf7d52d7f86a139b21e2d - Sigstore transparency entry: 771875000
- Sigstore integration time:
-
Permalink:
fishjojo/pyscfad@4dc0a019da4fc535c1a99db14ab1a35af24acfd7 -
Branch / Tag:
refs/tags/v0.2.0 - Owner: https://github.com/fishjojo
-
Access:
public
-
Token Issuer:
https://token.actions.githubusercontent.com -
Runner Environment:
github-hosted -
Publication workflow:
publish_pyscfad.yml@4dc0a019da4fc535c1a99db14ab1a35af24acfd7 -
Trigger Event:
release
-
Statement type:
