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Introduction

💾 Installation

To install the latest pre-release with pint units support:

pip install --pre qe-tools[pint]

Warning

If you don't add the --pre, you will get the v2.3.0 version, which had very limited features, and no documentation.

Warning

The pre-release API will be unstable until we get to a major release. Here be dragons! 🐉

📋 Road map

The basic features we want to offer, in order of priority:

  1. Output parsing.
  2. Interfaces with other tools (AiiDA, pymatgen, ASE, ...).
  3. Input file parsing / generation / validation.
  4. Definitions and explanations of failure modes (i.e. exit codes/status).
  5. (tbd) Error handling approaches.