pymatgen.org

Introduction — pymatgen 3.1.6 documentation

Pymatgen 3.1.6 documentation. Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. It currently powers the public Materials Project ( http:/ www.materialsproject.org. An initiative to make calculated properties of all known inorganic materials available to materials researchers. These are some of the main features:. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. And ABINIT ( http:/ www.abinit.org/. Pymatgen is ...

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Introduction — pymatgen 3.1.6 documentation | pymatgen.org Reviews

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Pymatgen 3.1.6 documentation. Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. It currently powers the public Materials Project ( http:/ www.materialsproject.org. An initiative to make calculated properties of all known inorganic materials available to materials researchers. These are some of the main features:. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. And ABINIT ( http:/ www.abinit.org/. Pymatgen is ...

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Introduction — pymatgen 3.1.6 documentation | pymatgen.org Reviews

https://pymatgen.org

Pymatgen 3.1.6 documentation. Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. It currently powers the public Materials Project ( http:/ www.materialsproject.org. An initiative to make calculated properties of all known inorganic materials available to materials researchers. These are some of the main features:. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. And ABINIT ( http:/ www.abinit.org/. Pymatgen is ...

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pymatgen.org

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Examples — pymatgen 4.2.1 documentation

http://pymatgen.org/examples.html

Pymatgen 4.2.1 documentation. We have provided some examples of the basic functionality of pymatgen as ipython notebooks. You may view them below, or navigate to the ipython notebook viewer link pointing to the examples folder. Drawing electronic structure of Fe. Using Compatibility’s explain method. Working with Materials API. Calculating reaction energies with the Materials API. Plotting Phase Diagrams with the Materials API. Plotting Pourbaix Diagrams with the Materials API. Working with Materials API.

2

Overview — pymatgen 4.2.1 documentation

http://pymatgen.org/usage.html

Pymatgen 4.2.1 documentation. This page provides new users of the pymatgen code base with a quick overview of the pymatgen code base. It should also be pointed out that there is an examples page. With many ipython notebook examples with actual code demonstrating the use of the code. Learning from those examples is the fastest way to get started. Pymatgen.core.periodic table. Everything begins here, where the Element and Specie (Element with an oxidation state) objects are defined. Unlike typical impl...

3

Index — pymatgen 4.2.1 documentation

http://pymatgen.org/genindex.html

Pymatgen 4.2.1 documentation. Abinitixc to libxc (XcFunc attribute). AbivarAble (class in pymatgen.io.abinit.abiobjects). Abs cap() (in module pymatgen.util.num utils). Absorbing atom (Xmu attribute). AbstractChemenvAlgorithm (class in pymatgen.analysis.chemenv.coordination environments.coordination geometries). AbstractComparator (class in pymatgen.analysis.structure matcher). AbstractDrone (class in pymatgen.apps.borg.hive). AbstractElectrode (class in pymatgen.apps.battery.battery abc). Add oxidation ...

4

References — pymatgen 4.2.1 documentation

http://pymatgen.org/references.html

Pymatgen 4.2.1 documentation. Some of pymatgen’s functionality is based on scientific advances / principles developed by various scientists. If you use some of these functionality in your research, you may wish to consider citing the following works:. Pymatgen.io.vaspio set. The MIT parameter sets, which are optimized for high-throughput computing, are outlined the following work:. A high-throughput infrastructure for density functional theory calculations. The compatibility processing, which allows mixi...

5

Requirements — pymatgen 4.2.1 documentation

http://pymatgen.org/installation.html

Pymatgen 4.2.1 documentation. All required dependencies should be automatically taken care of if you install pymatgen using easy install or pip. Otherwise, these packages should be available on PyPI. Python 2.7-3.x supported. All critical dependencies of pymatgen already have Python 3.x support. Only a few optional dependencies (VTK and ASE) do not. If you do not need those features, you can choose to work with Python 3. Monty =0.7.0. Optional libraries that are required if you need certain features.

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Meeting Summary: April 24, 2015 | Code Self Study

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Skip to main content. Study Groups and Meetups. Meeting Summary: April 24, 2015. Meeting Summary: April 24, 2015. 1 post / 0 new. Fri, 2015-04-24 15:44. 1 year 5 months ago. Meeting Summary: April 24, 2015. Here are some of the things that were discussed at our meetup today. I've probably missed some things, so feel free to add more in the comments. Code Self Study Group. This just needs some people to say "yes". Then we can find a source of funding. Check it out. Our Python wiki page. Python Virtualenv ...

materialsproject.org

Materials Project :: Pourbaix Diagram Documentation

https://www.materialsproject.org/docs/pourbaixdiagram

materialsproject.org

Materials Project :: Developer Tools

https://www.materialsproject.org/infrastructure

Is a free, open-source code for defining, managing, and executing scientific workflows. It can be used to automate calculations over arbitrary computing resources, including those that have a queueing system. Some features that distinguish FireWorks are dynamic workflows, failure-detection routines, and built-in tools and execution modes for running high-throughput computations at large computing centers. Some (but not all) of its features include:. Web service for monitoring workflows. Package many smal...

materialsproject.org

Materials Project :: API Documentation

https://www.materialsproject.org/docs/api

materialsproject.org

Materials Project :: About

https://www.materialsproject.org/about

About the Materials Project. Supercomputing clusters at the Lawrence Berkeley National Laboratory's NERSC Scientific Computing Center and Computational Research Division provide the infrastructure that enables our computations, data, and algorithms to run at unparalleled speed. Assistant Professor, Department of Materials Science and Engineering, University of California at Berkeley. Staff Scientist, Lawrence Berkeley National Laboratory. Chancellor's Professor, Department of Materials Science and Engine...

materials4future.com

Materials for future - Ссылки

http://materials4future.com/useful-links.html

VESTA - кроссплатформенная программа для визуализации кристаллических структур. Ещё один пакет для визуализации структур. Тесно интегрирован с Quantum ESPRESSO. Международные таблицы по кристаллографии. Поиск Google по научным публикациям. Удобная периодическая таблица онлайн (Webelements). Mendeley - сервис для управления бибилиографической информацией. The Orbitron: gallery of atomic orbitals and molecular orbitals. Pymatgen библиотека для запуска и анализа расчетов на VASP. Журналы, архивы публикаций.

materialsproject.org

Materials Project :: Citing

https://www.materialsproject.org/citing

Citing the Materials Project. If you use the Materials Project as a resource in your research, please cite the following work:. PDApp version 0.3. Database version 2.0.0. Powered by pymatgen version 4.2.1. A Jain*, S.P. Ong*, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson. The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials, 2013, 1(1), 011002. Scientific Data 2: 150009 (2015). First-principles pred...

materialsproject.org

Materials Project :: Structure Predictor Documentation

https://www.materialsproject.org/docs/structurepredictor

materialsproject.org

Materials Project :: Publications

https://www.materialsproject.org/references

materialsproject.org

Materials Project :: Battery Search Documentation

https://www.materialsproject.org/docs/battery

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Introduction — pymatgen 3.1.6 documentation

Pymatgen 3.1.6 documentation. Pymatgen (Python Materials Genomics) is a robust, open-source Python library for materials analysis. It currently powers the public Materials Project ( http:/ www.materialsproject.org. An initiative to make calculated properties of all known inorganic materials available to materials researchers. These are some of the main features:. Highly flexible classes for the representation of Element, Site, Molecule, Structure objects. And ABINIT ( http:/ www.abinit.org/. Pymatgen is ...

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