ZnDraw v0.1.0

* threejs initial commit

* add callbacks

* clean up

* update

* add lights

* update callbacks

* update

* allow animations

* animations

* improve animations

* add animate cli

* add configs

* add max fps

* select function

* update selection

* updates

* add new routes

* use new route

* performance

* zndraw

* ZnDraw v0.1.0

Author: PythonFZ

README.md

@@ -1,3 +1,23 @@
 [![zincware](https://img.shields.io/badge/Powered%20by-zincware-darkcyan)](https://github.com/zincware)
 
-# ZnDraw
+# ZnDraw
+
+Install via ``pip install zndraw``.
+
+## CLI
+
+You can use ZnDraw with the CLI ``zndraw atoms.xyz``.
+For a full list of arguments use `zndraw --help`.
+
+To interface with ``zndraw --update-function module.function`` you need to be able to import via ``from module import function``.
+
+The ZnDraw function expects as inputs
+- atom_ids: list[int], the ids of the currently selected atoms
+- atoms: ase.Atoms, the configuration as `ase.Atoms` file where atom_ids where selected.
+and as an output:
+- list[ase.Atoms], a list of ase Atoms objects to display.
+
+```python
+def function(atom_ids: list[int], atoms: ase.Atoms) -> list[ase.Atoms]:
+    ...
+```

poetry.lock

@@ -8,11 +8,10 @@ readme = "README.md"
 
 [tool.poetry.dependencies]
 python = "^3.10"
-dash = "^2.9.2"
 ase = "^3.22.1"
-pandas = "^2.0.0"
 networkx = "^3.1"
 typer = "^0.7.0"
+flask = "^2.2.3"
 
 [tool.poetry.group.dev.dependencies]
 black = "^23.3.0"
@@ -24,4 +23,4 @@ requires = ["poetry-core"]
 build-backend = "poetry.core.masonry.api"
 
 [tool.poetry.scripts]
-zndraw = 'zndraw.cli:app'
+zndraw = 'zndraw.cli:cli'

pyproject.toml

@@ -0,0 +1,3 @@
+from zndraw.app import app
+
+__all__ = ["app"]