phasesresearchlab Goto Github PK

2018-calphad-workshop

archived-dfttk-20210211

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

classresources

An index of all class resources our group members are involved in! Deploys a website at:

dfttk

Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

dfttk_example

espei

Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

espei-constructor

Build and deploy native installers of Anaconda with ESPEI and pycalphad for Windows, macOS and Linux

espei-datasets

Datasets to be used by ESPEI. CC-BY-4.0

espei-unary-refstate-skeleton

Skeleton code for making packages that provide custom unary reference states.

materialsmap

MaterialsMap is Python package for mapping properties, manufacturing feasibility, and desirability. We focus on guiding materials design graphically while proving API to underlying methods.

mhdb

MHDB is a comprehensive suite designed to facilitate thermodynamic calculations and provide shared access to thermodynamic databases related to Metal Hydrides for H2 storage.

nanograin

Implements a thermodynamic model developed by Darling et al. (Comput. Mater. Sci., vol. 84, pp. 255–266, 2014) to understand grain size stability in nano-sized alloys

optimade-python-tools-mpdd

Tools for implementing and consuming OPTIMADE APIs in Python modified for MPDD Database deployment

popparsing

Parser for thermodynamic data stored in POP files.

prl-onboard

Phases Research Lab Onboarding

prlworkflows

High-throughput workflows and scripts for the Phases Research Lab with atomate

projects-template

A neat template for creating an index of all projects your group is working on! Contributions can be done from web interface to keep the energy barrier low and allow all members to occur in the contributors ensemble.

psu-matse410

psu-matse580-2020

publicationslist

pyqalloy

PyQAlloy: Python tools for ensuring the Quality of Alloys data

pysipfenn

Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.

pysipfenn-workshop-feb2023

pySIPFENN repository trimmed to cover only the Feb 2023 workshop material.

scheil-solidification-ti64-invar

softwareprojects

An index of all software our group members are working on! Deploys a website at:

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks

ultera-contribute

A template repository for contributing to the ULTERA Database. Simply (1) fork it, (2) fill out the template, and (3) let us know the link.

zentropychapter

Staging repository for contributions on Zentropy to the upcoming MGF Open Textbook on Thermodynamics