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[**Dr. John Shimanek** <imgsrc="https://raw.githubusercontent.com/FortAwesome/Font-Awesome/6.x/svgs/brands/github.svg"width="16"height="16">](https://github.com/shimanek)[](https://orcid.org/0000-0002-2775-8466) |
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**Legend:**
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- 🟢 Open Source / 🟠 Release Soon / 🔴 Internal or Private
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- 🟠 🏗 [[**Third Generation Pure Element with Pycalphad and ESPEI**]](https://github.com/amr8004/PureElementPRL)
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Custom installations of pycalphad and ESPEI with common 3rd generation CALPHAD models as well as built in experimental Cp data fitting for model parameters.
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- 🟠/🟢 ✅ [**DFTTK**](https://github.com/PhasesResearchLab/dfttk) - The **D**ensity **F**unctional **T**heory **T**ool**K**it is a Python package for automating VASP jobs and storing relevant results on MongoDB. The VASP workflows are based on [Custodian](https://github.com/materialsproject/custodian), and [PyMongo](https://github.com/mongodb/mongo-python-driver) is used to store the results on MongoDB. The current **DFTTK** is a major revision of the previous [**DFTTK-2021**](https://github.com/PhasesResearchLab/dfttk-2021), focusing on updates to its core dependencies and the quasiharmonic scheme.
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### Internal 🔴
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## Maintained
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- 🟢 ✅ [**DFTTK**](https://github.com/PhasesResearchLab/dfttk) - The goal of DFTTK is to make high-throughput first-principles calculations as simple as possible.
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- 🟢 ✅ [**scheil**](https://github.com/pycalphad/scheil) - A Scheil-Gulliver simulation tool using pycalphad.
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