FUndamental Library Language for Reverse Monte Carlo or fullrmc is a molecular/atomic stochastic fitting platform to reverse modeling experimental data. fullrmc is not a standard RMC software but exceeds in its capabilities and functionalities traditional RMC and Metropolis-Hastings algoritm. Therefore RMC appellation in fullrmc, is not accurate but it’s retained to respecting the community terminology. RMC is probably best known for its applications in condensed matter physics and solid state chemistry. RMC is used to solve an inverse problem whereby an atomic model is adjusted until its atoms position have the greatest consistency with a set of experimental data. fullrmc is a python package with its core and calculation modules optimized and compiled in Cython. fullrmc’s Engine sub-module is the main module that contains the definition of ‘Engine’ which is the main and only class used to launch the stochastic calculation. Engine reads only Protein Data Bank formatted atomic configuration files ‘.pdb’ and handles other definitions and attributes. Starting from version 1.x.y fitting non-periodic boundary conditions or isolated molecules is added. fullrmc >= 1.2.y can be compiled with ‘openmp’ allowing multithreaded fitting. fullrmc >= 2.x.y engine is a single file no more but a pyrep repository. fullrmc >= 3.x.y dynamically removing atoms upon fitting is enabled. fullrmc >= 4.x.y is grid computation capable using softgrid.
1 maintainer
Metadata
1 maintainer
Release files for fullrmc 4.1.0
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 |
|---|---|---|---|---|
| fullrmc-4.1.0.tar.gz | 2.4 MB | Without provenance | Details for fullrmc-4.1.0.tar.gz |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Actions Reset |
|---|---|---|---|---|
| fullrmc-4.1.0-cp37-cp37m-macosx_10_9_x86_64.whl | CPython 3.7 | CPython 3.7 pymalloc | macOS 10.9+ x86-64 | Details for fullrmc-4.1.0-cp37-cp37m-macosx_10_9_x86_64.whl |
Total release size: 5.8 MB
Release files / fullrmc-4.1.0.tar.gz
| Download URL | fullrmc-4.1.0.tar.gz |
|---|---|
| Size | 2.4 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
e7762c5eca15b274ba8fcc1531dc8d79fce41ba6dcff1f2e1be48b9d0463a0b4
|
|
BLAKE2b-256 checksum How to use checksums |
4b4970df97a4754130accd877a567882133964a43760b69b85c6b4e67335cabb
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/2.0.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/42.0.2 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.7.4
|
Release files / fullrmc-4.1.0-cp37-cp37m-macosx_10_9_x86_64.whl
| Download URL | fullrmc-4.1.0-cp37-cp37m-macosx_10_9_x86_64.whl |
|---|---|
| Size | 3.4 MB |
| Tags | CPython 3.7 CPython 3.7 pymalloc macOS 10.9+ x86-64 |
|
SHA-256 checksum How to use checksums |
2c888314e64aeadad5a27094864139386183ded1145b130ada44554c4db981d3
|
|
BLAKE2b-256 checksum How to use checksums |
e2c355f384a76d90c824e6b6016ffb322eaa756ae18383ac66a368cfaee1b38f
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/2.0.0 pkginfo/1.5.0.1 requests/2.21.0 setuptools/42.0.2 requests-toolbelt/0.9.1 tqdm/4.31.1 CPython/3.7.4
|
Security for fullrmc 4.1.0
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.
