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cryspy_editor

Editor for CrysPy library

Start

cryspy-editor                  # opens the last used file
cryspy-editor path/file.rcif   # opens the given file
python -m cryspy_editor path/file.rcif

Other programs (for example PyColl5) can open a file in CrysPy Editor the same way. Recent files are in File → Open recent.

Settings are kept in settings.json in the user's folder: %APPDATA%\CrysPyEditor on Windows, ~/Library/Application Support/CrysPyEditor on macOS, ~/.config/cryspy_editor on Linux. Settings of older versions are moved there at the first start.

AI assistant (optional)

CrysPy Editor can use a local language model to answer questions and work on the opened file. The model runs on your computer; nothing is sent to the internet. It calls the tools of CrysPy (cryspy.assistant_tools()): help lookup, list / refine / fix / set parameters by their paths, calculate, refine, show the model, add an atom, run CrysPy procedures. Questions such as "how to describe multipoles?" or "what should be used for thermal vibrations?" are answered from the help pages of CrysPy, which are shown in the answer. The same help is in Options → CrysPy help... (F1) without a model.

The assistant works in its own window, AI Assistant / CrysPy Editor, opened by AI assistant → Show assistant. One request may hold several actions (e.g. "fix everything, refine the cell and run the refinement"); a call with wrong arguments goes back to the model to be corrected, and questions are answered from the results of the actions. The window and the logic are the same as in the assistant of PyColl5; only the actions differ.

  1. Install the optional dependency: pip install cryspy_editor[ai] (or pip install llama-cpp-python).

  2. Download once any instruct (chat) model in GGUF format, Q4_K_M quantization. The file should take no more than half of the memory:

    Memory Model Q4_K_M file
    < 8 GB Qwen2.5-1.5B-Instruct 1 GB
    8 GB Qwen2.5-3B-Instruct, Llama-3.2-3B-Instruct 2 GB
    16 GB Llama-3.1-8B-Instruct, Qwen2.5-7B-Instruct 5 GB
    32 GB and more Qwen2.5-14B-Instruct 9 GB
  3. In CrysPy Editor choose AI assistant → Load local model (*.gguf)..., pick the file and, if needed, the threads, GPU layers, context size, answer length and temperature. The same table is shown there, with the row for your computer in bold. The model is loaded in the background and is loaded again at the next start, until Unload model; the window opens again at the next start if it was open when the program was closed.

Development

  • main holds releases, develop is the integration branch. Branch off develop and open pull requests into develop.
  • Every pull request needs one label: [scope] bug, [scope] enhancement, [scope] documentation, [scope] maintenance or [scope] significant. The label decides the next version in the release draft.
  • The version comes from git tags (plain, e.g. 1.9.10) via versioningit.
  • Tests: pip install -e .[dev], then python -m pytest. Qt runs without a display in tests (QT_QPA_PLATFORM=offscreen).

Metadata

Release files for cryspy-editor 1.10.0

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