Daniel W. Siderius's repositories
LAMMPS_Examples
Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models
adsorption_tools
Example tools for modeling adsorption processes using the API tools from http://adsorption.nist.gov
atomistic-software
Tracking citations of atomistic simulation engines
DAC_materials_search
Tools to search public adsorption databases for potential DAC materials
journal_information
Information and documents supporting the work of the Living Journal of Computational Molecular Sciences (LiveCoMS)
Sampling-Uncertainty
Best Practices article intended for LiveCoMS
standard_forcefields
Standardized Force Fields for Classical Molecular Simulations
adsorption-file-parser
A pure python parser to sorption files from various instrumentation manufacturers.
adsorptioninformationformat
A universal file format for gas adsorption experiments
article_templates
Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)
BPIPMDS
Best Practices for Computing Interfacial Properties from Molecular Dynamics Simulations
CURATED-COFs
Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
feasst
The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo methods.
FEASST_analysis
Analysis Package for FEASST Flat Histogram Monte Carlo Simulations
isotherm-digitizer-panel
Contribution form for NIST adsorption isotherm database implemented using pyviz panel
livecoms-atomistic-software
Git repository accompanying the LiveCoMS perpetual review on atomistic.software
livecomsjournal.github.io
Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)
MATDB_names
Algorithms for data mining the synonym list of NIST MATDB (https://adsorption.nist.gov/matdb)
MOF_Handler
Package of utilities to handle manipulation of MOF structures from CIF and XYZ files
open-source-policy
This repository contains the official Open Source Policy of 18F
pyemma_tutorials
How to analyze molecular dynamics data with PyEMMA
ScrapyArticles
Using scrapy in the command line to find articles from their DOIs