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Doc: fix typo (#140)
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martin-schlipf authored Feb 13, 2024
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py4vasp
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*py4vasp* is a python interface to extract data from VASP calculations. It is
*py4vasp* is a Python interface to extract data from VASP calculations. It is
intended mainly to get a quick look at the data and provide the functionality to
export it into common formats that can be used by other more sophisticated
postprocessing tools. The second domain of application is for people that want to
write python scripts based on the data calculated by VASP. This tool interfaces
write Python scripts based on the data calculated by VASP. This tool interfaces
directly with the new HDF5 file format and thereby avoids parsing issues
associated with the XML or OUTCAR files.

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instance

>>> from py4vasp import Calculation
>>> calc = Calculation.from_path("/path/to/your/VASP/calcualtion")
>>> calc = Calculation.from_path("/path/to/your/VASP/calculation")

The attributes of the calculation correspond to different physical quantities that
you could have calculated with VASP. If you have an interactive session you can type
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.. [#environment] To create a separate *py4vasp* from the rest of your packages you
can create an environment with venv_ or conda_. The advantage of the former is
that it comes with your python installation, the latter requires the installation
that it comes with your Python installation, the latter requires the installation
of Miniconda or Anaconda. Nevertheless, it may be a good idea to go with *conda*
in particular on Windows and macOS, because it can help install dependencies
of *py4vasp*. Below you find the instructions on how to create the environment
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