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Mac Visual Studio Conda Packages For Windows

Mac

All required dependencies should be automatically taken care of if youinstall pymatgen using easy_install or pip. Otherwise, these packages shouldbe available on PyPI.

Install Visual Studio. The next thing to do is install Visual Studio because dependencies. To be honest, I don’t know if you really need this unless you’ll be developing directly in CUDA. In this post we’ll take a tour of Python Developer tools in Visual Studio, Visual Studio Code, Azure, and more. For more information and the latest news on everything Python at Microsoft, check out our Python at Microsoft blog. To use Visual Studio as your Python IDE, we can install the Python Tools for Visual Studio (PTVS). Setup Python Environment – Anaconda Now that we have installed (PTVS), we have to tell (PTVS) where to find our Python distributions, in this case, the one that Anaconda installed.

  1. Python 2.7-3.x supported. It is highly recommended that you use latestPython 3.x unless you know you need other dependencies that works withPython 2.x only.

  2. numpy>=1.14

  3. scipy>=1.0.1

  4. matplotlib>=1.5+

  5. monty>=0.9.6

  6. requests>=2.0+

  7. pybtex

  8. pyyaml

  9. tabulate

  10. six

Most of these are fairly easy to install. The well-established numpy and scipyshould have ready-made installation packages for all platforms. The rest arepure/semi-pure Python packages that installs without any issues with pip andeasy_install.

Optional dependencies¶

Optional libraries that are required if you need certain features.

  1. sympy: For defect generation and analysis.

  2. VTK with Python bindings 5.8+ (http://www.vtk.org/): For visualization ofcrystal structures using the pymatgen.vis package. Note that the VTKpackage is incompatible with Python 3.x at the moment.

  3. Atomistic Simulation Environment or ASE 3.6+: Required for the usage of theadapters in pymatgen.io.aseio between pymatgen’s core Structure object andthe Atoms object used by ASE. Get it at https://wiki.fysik.dtu.dk/ase/.Note that the ASE package is incompatible with Python 3.x at the moment.

  4. OpenBabel with Python bindings (http://openbabel.org): Required for theusage of the adapters in pymatgen.io.babelio between pymatgen’s Moleculeand OpenBabel’s OBMol. Opens up input and output support for the very largenumber of input and output formats supported by OpenBabel.

  5. networkx: For graph analysis associated with critic2 topological analysisof electron charge densities, pygraphviz is also required for visualization.

  6. nose - For unittesting. Not optional for developers.

Conda Install Package

Optional non-Python programs¶

Install Conda Windows 10

Optional non-python libraries (because no good python alternative exists atthe moment) required only for certain features:

Mac Visual Studio Conda Packages For Windows Forms

  1. ffmpeg: For generation of movies in structure_vtk.py. The executable ffmpegmust be in the path. Get it at http://www.ffmpeg.org.

  2. enum: For the use ofpymatgen.transformations.advanced_transformations.EnumerateStructureTransformationand pymatgen.command_line.enumlib_caller module. This library by GusHart provides a robust way to enumerate derivative structures. It can beused to completely enumerate all symmetrically distinct ordered structuresof disordered structures via EnumerateStructureTransformation. Many otheradvanced transformations (e.g., MagOrderingTransformation) useEnumerateStructureTransformation. The enum.x and makestr.xexecutables must be in the path. Get it at http://enum.sourceforge.net andfollow the instructions to compile multienum.x and makestr.x.

  3. bader: For use with pymatgen.command_line.bader_caller.BaderAnalysis.This library by Henkelmann et al. provides a robust way to calculate theBader analysis from a CHGCAR. The bader executable must be in the path.Get it at http://theory.cm.utexas.edu/bader.

  4. gulp: For use with pymatgen.command_line.gulp_caller,which is in turn used extensively by pymatgen.analysis.defects tocompute empirical defect energies.

  5. aconvasp: For use with the pymatgen.command_line.aconvasp_caller.

  6. Zeo++ (http://zeoplusplus.org): For defect structuregeneration. This is required in addition to installing the zeo Pythonpackage.

  7. critic2 (https://github.com/aoterodelaroza/critic2): For topologicalanalysis of critical points from electronic charge density. Providesmore detailed information compared to bader. For use withpymatgen.command_line.critic2_caller.Critic2Caller.

  8. graphviz (http://graphviz.org): For visualization of graphs generatedusing critic2.