seamm_md_analysis
Analysis of molecular dynamics output for SEAMM.
seamm_md_analysis is the shared library behind SEAMM's MD analysis steps
(Diffusivity, Thermal Conductivity, and later Viscosity, Structure and the
Dielectric constant). It holds:
- statistics: mean ± error over replicas, block averages, statistical inefficiency and equilibration detection (pymbar), and formatting of values with their errors;
- correlation functions of time series, by FFT;
- transport coefficients: collective and single-molecule Helfand moments and mean square displacements (by FFT), fits of Green–Kubo integrals and Helfand moments, and the Yeh–Hummer finite-size correction;
- plots of these for SEAMM's
.graphfiles; - readers for the time-series and trajectory files the LAMMPS step writes.
The design is in the SEAMM developer guide, campaign 2026-10-14 ("MD analysis: H5MD output, a shared library and analysis steps"). This is its phase 1.
Copyright
Copyright (c) 2026, Paul Saxe
Acknowledgements
Project based on the Computational Molecular Science Python Cookiecutter version 1.11.
1 maintainer
Metadata
1 maintainer
Release files for seamm-md-analysis 2026.10.18.1
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 | |
|---|---|---|---|---|
| seamm_md_analysis-2026.10.18.1.tar.gz | 129.1 kB | Without provenance | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| seamm_md_analysis-2026.10.18.1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 185.7 kB
Release files / seamm_md_analysis-2026.10.18.1.tar.gz
| Download URL | seamm_md_analysis-2026.10.18.1.tar.gz |
|---|---|
| Size | 129.1 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
4f49ad8aea72f4107093c81b14efb845cfc95cc746f15ec4924c2305bb86efae
|
|
BLAKE2b-256 checksum How to use checksums |
50fd217837e380292bc080448233422834acf99c6bc1f02456b86a856b4470de
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Release files / seamm_md_analysis-2026.10.18.1-py3-none-any.whl
| Download URL | seamm_md_analysis-2026.10.18.1-py3-none-any.whl |
|---|---|
| Size | 56.6 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
0dd8e235fb8ae9b19600e5cfd4ae9ebd1ef32d3a8acdd898826daf9b9701fffd
|
|
BLAKE2b-256 checksum How to use checksums |
0a09b1ce132842854253ce43aeae4f2d84ecbbdc9485203f2117bc504d967de9
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Security for seamm-md-analysis 2026.10.18.1
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.
