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[**Dr. Adam M. Krajewski** <imgsrc="https://raw.githubusercontent.com/FortAwesome/Font-Awesome/6.x/svgs/brands/github.svg"width="16"height="16">](https://github.com/amkrajewski)[](https://orcid.org/0000-0002-2266-0099) |
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[**Luke A. Myers** <imgsrc="https://raw.githubusercontent.com/FortAwesome/Font-Awesome/6.x/svgs/brands/github.svg"width="16"height="16">](https://github.com/lukeamyers)[](https://orcid.org/0009-0003-0823-0871) |
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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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- 🟠/🟢 ✅ [**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**](https://github.com/PhasesResearchLab/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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- 🔴 🏗 **matmdl** - Tooling for gradient-free material model optimizations and interoperability between Abaqus finite elements and crystal plasticity subroutines.
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- 🔴 🏗 **PyZentropy** - Python toolset to implement the Zentropy approach ([doi.org/10.1007/s11669-022-00942-z](https://doi.org/10.1007/s11669-022-00942-z)) described in brief in [this news article](https://www.psu.edu/news/materials-research-institute/story/zentropy-and-art-creating-new-ferroelectric-materials/)
- 2024: 1 bug fix to _pymatgen.**ext**_ by @rdamaral
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- 2023: 1 enhancement and 1 bug fix, both to _pymatgen.**core**_ by @amkrajewski
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- 2017: 1 enhancement to _pymatgen.**analysis**_ and 1 bug fix to _pymatgen.**io**_ by @bocklund
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## Maintained
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- 🟢 ✅ [**scheil**](https://github.com/pycalphad/scheil) - A Scheil-Gulliver simulation tool using pycalphad.
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## Legacy
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[](https://github.com/materialsgenomefoundation/kawin)
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