This repo repackges the DFT-D3 (https://github.com/dftd3/simple-dftd3) and DFT-D4 (https://github.com/dftd4/dftd4) for PySCF. OpenMP for the two packages are disabled in this repo due to its potential conflicts to PyTorch. This is the main difference to the multi-threading versions of dftd3 and dftd4 released on PyPI.
pip install pyscf-dispersion
If PyTorch is not used in your program, you can still install the
multi-threading releases through pip install dftd3 dftd4
1 maintainer
Metadata
1 maintainer
Release files for pyscf-dispersion 1.5.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Built distributions (wheels)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pyscf_dispersion-1.5.0-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl | Python 3 | none | Linux glibc 2.17+ x86-64 | Details |
| pyscf_dispersion-1.5.0-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl | Python 3 | none | Linux glibc 2.17+ ARM64 | Details |
Total release size: 19.2 MB
Release files / pyscf_dispersion-1.5.0-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl
| Download URL | pyscf_dispersion-1.5.0-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
|---|---|
| Size | 12.7 MB |
| Tags | Linux glibc 2.17+ x86-64 Python 3 |
|
SHA-256 checksum How to use checksums |
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|
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
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Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.0.1 CPython/3.12.3
|
Release files / pyscf_dispersion-1.5.0-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
| Download URL | pyscf_dispersion-1.5.0-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl |
|---|---|
| Size | 6.5 MB |
| Tags | Linux glibc 2.17+ ARM64 Python 3 |
|
SHA-256 checksum How to use checksums |
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BLAKE2b-256 checksum How to use checksums |
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| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.0.1 CPython/3.12.3
|
