Molecule Reorientation and .sum file handling
This package provides utilities to take Gaussian output files and generate a page containing information on the molecule. The page currently contains a visual representation of the molecule, its associated energy in Hartree, and its molecular geometry.
Authors
Kevin Lefrancois-Gagnon Robert C. Mawhinney
Installation
pip install compchem-si
Example Usage:
1 maintainer
Metadata
1 maintainer
Release files for compchem-si 0.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | Provenance | Actions |
|---|---|---|---|---|
| compchem_si-0.1.0.tar.gz | 5.1 kB | Without provenance | Details for compchem_si-0.1.0.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| compchem_si-0.1.0-py3-none-any.whl | Python 3 | none | any | Details for compchem_si-0.1.0-py3-none-any.whl |
Total release size: 10.2 kB
Release files / compchem_si-0.1.0.tar.gz
| Download URL | compchem_si-0.1.0.tar.gz |
|---|---|
| Size | 5.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
e32dd0ec30197c25b8cf3e0893704c118fda76dd14ba98cfb445a515af9ace3b
|
|
BLAKE2b-256 checksum How to use checksums |
807f85dbc4a02603f06afd0f0c8c73a0c7c173852e920cf57a79af39c265f57a
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/5.0.0 CPython/3.12.4
|
Release files / compchem_si-0.1.0-py3-none-any.whl
| Download URL | compchem_si-0.1.0-py3-none-any.whl |
|---|---|
| Size | 5.1 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
bdb28a411593e3c5f1ff488f11d840ff5e18f084f9e15dfe3c07c19e81f1b73d
|
|
BLAKE2b-256 checksum How to use checksums |
c39fb556c0af5679f491ee51c7c02e92efe4e75fd311c664f2ee9ad85aecfe33
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/5.0.0 CPython/3.12.4
|
Security for compchem-si 0.1.0
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
No provenance found
None of the files in this release were uploaded with provenance metadata.
A note on package security
PyPI is a repository for distributing packages, not a service for auditing them. While third-party security researchers and our staff do their best to detect and remove malicious packages, PyPI cannot guarantee the quality, security or suitability of any given package.
To learn more about protecting yourself from malicious actors, visit our package security documentation.
