From 52415d3d646ece3c3f703020d477caafb97aa09b Mon Sep 17 00:00:00 2001
From: Matthew Horton <matthew.horton@microsoft.com>
Date: Thu, 29 Aug 2024 22:16:36 -0700
Subject: [PATCH 1/7] Add `povray_path` to settings

---
 crystal_toolkit/settings.py | 8 ++++++++
 1 file changed, 8 insertions(+)

diff --git a/crystal_toolkit/settings.py b/crystal_toolkit/settings.py
index 6ed95ef4..f4a4901f 100644
--- a/crystal_toolkit/settings.py
+++ b/crystal_toolkit/settings.py
@@ -2,6 +2,7 @@
 
 from pathlib import Path
 from typing import Literal, Optional
+from shutil import which
 
 from pydantic import Field, HttpUrl, RedisDsn
 
@@ -102,6 +103,13 @@ class Settings(BaseSettings):
         help="Default radius for displaying atoms when uniform radii are chosen.",
     )
 
+    # Renderer settings. These control settings for any additional renderers like POV-Ray and Asymptote.
+
+    POVRAY_PATH: Optional[str] = Field(
+        default=which("povray") or "/opt/homebrew/bin/povray",
+        help="Path to POV-Ray binary. Tested with 3.7.0.10.unofficial via `brew install povray` on macOS."
+    )
+
     # Materials Project API settings.
     # TODO: These should be deprecated in favor of setti
     API_KEY: Optional[str] = Field(default="", help="Materials Project API key.")

From c5e84235a2f76b1c722da528cbe1e4c25047fcc5 Mon Sep 17 00:00:00 2001
From: Matthew Horton <matthew.horton@microsoft.com>
Date: Thu, 29 Aug 2024 22:17:47 -0700
Subject: [PATCH 2/7] Add new `POVRayRenderer` class

---
 crystal_toolkit/helpers/__init__.py           |   1 +
 crystal_toolkit/helpers/povray/__init__.py    |   0
 crystal_toolkit/helpers/povray/renderer.py    | 138 ++++++++++
 .../helpers/povray/templates/camera.pov       |  10 +
 .../helpers/povray/templates/cylinder.pov     |   7 +
 .../helpers/povray/templates/header.pov       |  27 ++
 .../helpers/povray/templates/lights.pov       |  46 ++++
 .../helpers/povray/templates/line.pov         |  11 +
 .../helpers/povray/templates/render.ini       |  22 ++
 .../helpers/povray/templates/sphere.pov       |   5 +
 crystal_toolkit/helpers/povray_renderer.py    | 246 ------------------
 11 files changed, 267 insertions(+), 246 deletions(-)
 create mode 100644 crystal_toolkit/helpers/povray/__init__.py
 create mode 100644 crystal_toolkit/helpers/povray/renderer.py
 create mode 100644 crystal_toolkit/helpers/povray/templates/camera.pov
 create mode 100644 crystal_toolkit/helpers/povray/templates/cylinder.pov
 create mode 100644 crystal_toolkit/helpers/povray/templates/header.pov
 create mode 100644 crystal_toolkit/helpers/povray/templates/lights.pov
 create mode 100644 crystal_toolkit/helpers/povray/templates/line.pov
 create mode 100644 crystal_toolkit/helpers/povray/templates/render.ini
 create mode 100644 crystal_toolkit/helpers/povray/templates/sphere.pov
 delete mode 100644 crystal_toolkit/helpers/povray_renderer.py

diff --git a/crystal_toolkit/helpers/__init__.py b/crystal_toolkit/helpers/__init__.py
index e69de29b..328c8ee3 100644
--- a/crystal_toolkit/helpers/__init__.py
+++ b/crystal_toolkit/helpers/__init__.py
@@ -0,0 +1 @@
+from crystal_toolkit.helpers.povray.renderer import POVRayRenderer
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/__init__.py b/crystal_toolkit/helpers/povray/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/crystal_toolkit/helpers/povray/renderer.py b/crystal_toolkit/helpers/povray/renderer.py
new file mode 100644
index 00000000..4cbdf7e1
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/renderer.py
@@ -0,0 +1,138 @@
+"""Export wrapper for POV-Ray.
+
+For creating publication quality plots.
+"""
+
+from __future__ import annotations
+
+from warnings import warn
+import subprocess
+
+from jinja2 import Environment  # TODO: add to requirements
+from matplotlib.colors import to_hex
+
+from crystal_toolkit.settings import SETTINGS, MODULE_PATH
+from crystal_toolkit.core.scene import Scene, Primitive, Spheres, Cylinders, Lines
+
+
+class POVRayRenderer:
+    """
+    A class to interface with the POV-Ray command line tool (ray tracer).
+    """
+
+    _TEMPLATES = {path.stem: path.read_text() for path in (MODULE_PATH / "helpers" / "povray" / "templates").glob("*")}
+    _ENV = Environment()
+
+    @staticmethod
+    def call_povray(povray_args: tuple[str] = ("render.ini", ), povray_path: str = SETTINGS.POVRAY_PATH):
+        """
+        Run POV-Ray. Prefer `render_scene` method unless advanced user.
+        """
+
+        povray_args = [povray_path, *povray_args]
+
+        with subprocess.Popen(
+                povray_args,
+                stdout=subprocess.PIPE,
+                stdin=subprocess.PIPE,
+                close_fds=True,
+        ) as proc:
+            stdout, stderr = proc.communicate()
+            if proc.returncode != 0:
+                raise RuntimeError(
+                    f"{povray_path} exit code: {proc.returncode}, error: {stderr!s}."
+                    f"\nstdout: {stdout!s}. Please check your POV-Ray installation."
+                )
+
+
+    @staticmethod
+    def write_povray_input_scene_and_settings(
+        scene,
+        scene_filename="crystal_toolkit_scene.pov",
+        settings_filename="render.ini",
+        image_filename="crystal_toolkit_scene.png"
+    ):
+        """
+        Prefer `render_scene` method unless advanced user.
+        """
+
+        with open(scene_filename, "w") as f:
+
+            scene_str = POVRayRenderer.scene_to_povray(scene)
+
+            f.write(POVRayRenderer._TEMPLATES["header"])
+            f.write(POVRayRenderer._TEMPLATES["camera"])
+            f.write(POVRayRenderer._TEMPLATES["lights"])
+            f.write(scene_str)
+
+        render_settings = POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["render"]).render(
+            filename=scene_filename, image_filename=image_filename
+        )
+        with open(settings_filename, "w") as f:
+            f.write(render_settings)
+
+
+    @staticmethod
+    def scene_to_povray(scene: Scene) -> str:
+
+        povray_str = ""
+
+        for item in scene.contents:
+
+            if isinstance(item, Primitive):
+                povray_str += POVRayRenderer.primitive_to_povray(obj=item)
+
+            elif isinstance(item, Scene):
+                povray_str += POVRayRenderer.scene_to_povray(scene=item)
+
+        return povray_str
+
+    @staticmethod
+    def primitive_to_povray(obj: Primitive) -> str:
+
+        vect = "{:.4f},{:.4f},{:.4f}"
+
+        if isinstance(obj, Spheres):
+
+            positions = obj.positions
+            positions = [vect.format(*pos) for pos in positions]
+            color = POVRayRenderer._format_color_to_povray(obj.color)
+
+            return POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["sphere"]).render(positions=positions,
+                    radius=obj.radius,
+                    color=color)
+
+        elif isinstance(obj, Cylinders):
+
+            position_pairs = [
+                [vect.format(*ipos), vect.format(*fpos)]
+                for ipos, fpos in obj.positionPairs
+            ]
+            color = POVRayRenderer._format_color_to_povray(obj.color)
+            return POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["cylinder"]).render(posPairs=position_pairs, color=color)
+
+        elif isinstance(obj, Lines):
+            pos1, pos2 = (
+                obj.positions[0::2],
+                obj.positions[1::2],
+            )
+            cylCaps = {tuple(pos) for pos in obj.positions}
+            cylCaps = [vect.format(*pos) for pos in cylCaps]
+            position_pairs = [
+                [vect.format(*ipos), vect.format(*fpos)] for ipos, fpos in zip(pos1, pos2)
+            ]
+            return POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["line"]).render(posPairs=position_pairs, cylCaps=cylCaps)
+
+        elif isinstance(obj, Primitive):
+            warn(f"Skipping {type(obj)}, not yet implemented. Submit PR to add support.")
+
+    @staticmethod
+    def _format_color_to_povray(color: str) -> str:
+        vect = "{:.4f},{:.4f},{:.4f}"
+        color = to_hex(color)
+        color = color.replace("#", "")
+        color = tuple(int(color[i: i + 2], 16) / 255.0 for i in (0, 2, 4))
+        color = f"rgb<{vect.format(*color)}>"
+        return color
+
+
diff --git a/crystal_toolkit/helpers/povray/templates/camera.pov b/crystal_toolkit/helpers/povray/templates/camera.pov
new file mode 100644
index 00000000..403f9e17
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/camera.pov
@@ -0,0 +1,10 @@
+/*
+Define the camera and the view of the atoms
+*/
+
+camera {
+   orthographic
+   location <i,  j,  k>
+   look_at  <ii, jj, kk>
+   sky <0, 0, 1>
+}
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/templates/cylinder.pov b/crystal_toolkit/helpers/povray/templates/cylinder.pov
new file mode 100644
index 00000000..7a10d606
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/cylinder.pov
@@ -0,0 +1,7 @@
+// Draw bonds between atoms in the scene
+
+#declare bond_texture = texture { pigment { {{color}} } finish { plastic_atom_finish } };
+
+{% for ipos, fpos in posPairs -%}
+cylinder { <{{ipos}}>, <{{fpos}}>, 0.1 texture { bond_texture } no_shadow }
+{% endfor %}
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/templates/header.pov b/crystal_toolkit/helpers/povray/templates/header.pov
new file mode 100644
index 00000000..0d673384
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/header.pov
@@ -0,0 +1,27 @@
+#version 3.7 ;
+global_settings { assumed_gamma 1.8
+                  ambient_light rgb<1, 1, 1>
+}
+background { colour srgbt <0.0, 0.0, 0.0, 1.0> } // Set the background to transparent
+
+/*
+Create an Atom object along with some textures.
+The arguments are: Atom( position, radius, color, finish )
+*/
+
+#declare plastic_atom_finish = finish {
+                                specular 0.2
+                                roughness 0.001
+                                ambient 0.075
+                                diffuse 0.55
+                                brilliance 1.5
+                                conserve_energy
+                              }
+
+#macro Atom (P1, R1, C1, F1)
+  #local T = texture {
+                       pigment { C1 }
+                       finish { F1 }
+                     }
+  sphere { P1, R1 texture {T} no_shadow }
+#end
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/templates/lights.pov b/crystal_toolkit/helpers/povray/templates/lights.pov
new file mode 100644
index 00000000..6d624748
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/lights.pov
@@ -0,0 +1,46 @@
+/*
+Define light sources to illuminate the atoms. For visualizing mediam
+media_interaction and media_attenuation are set to "off" so voxel
+data is rendered to be transparent. Lights are automatically oriented
+with respect to the camera position.
+*/
+
+// Overhead light source
+light_source {
+    <0, 0, 10>
+    color rgb <1,1,1>*0.5
+    parallel
+    point_at <ii, jj, kk>*0.5
+    media_interaction off
+    media_attenuation off
+}
+
+// Rear (forward-facing) light source
+light_source {
+    < (i-ii), (j-jj), (k-kk)>*4
+    color rgb <1,1,1> * 0.5
+    parallel
+    point_at <ii, jj, kk>
+    media_interaction off
+    media_attenuation off
+}
+
+// Left light source
+light_source {
+    <( (i-ii)*cos(60*pi/180) - (j-jj)*sin(60*pi/180) ), ( (i-ii)*sin(60*pi/180) + (j-jj)*cos(60*pi/180) ), k>
+    color rgb <1,1,1>*0.5
+    parallel
+    point_at <ii, jj, kk>
+    media_interaction off
+    media_attenuation off
+}
+
+// Right light source
+light_source {
+    <( (i-ii)*cos(-60*pi/180) - (j-jj)*sin(-60*pi/180) ), ( (i-ii)*sin(-60*pi/180) + (j-jj)*cos(-60*pi/180) ), k>
+    color rgb <1,1,1>*0.5
+    parallel
+    point_at <ii, jj, kk>
+    media_interaction off
+    media_attenuation off
+}
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/templates/line.pov b/crystal_toolkit/helpers/povray/templates/line.pov
new file mode 100644
index 00000000..c80ae8f6
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/line.pov
@@ -0,0 +1,11 @@
+// Draw the edges of the supercell in the scene
+
+#declare bbox = texture { pigment { rgb <1,1,1> } }
+
+{% for ipos, fpos in posPairs -%}
+cylinder {<{{ipos}}>, <{{fpos}}>, 0.02 texture {bbox} no_shadow}
+{% endfor %}
+
+{% for val in cylCaps -%}
+sphere {<{{val}}>, 0.02 texture {bbox} no_shadow}
+{% endfor %}
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/templates/render.ini b/crystal_toolkit/helpers/povray/templates/render.ini
new file mode 100644
index 00000000..237e535b
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/render.ini
@@ -0,0 +1,22 @@
+Input_File_Name = {{filename}}
+Output_File_Name = {{image_filename}}
+Output_Alpha=On
+Display = 1
+# -- Option to switch on the density
+Declare=render_density=0     # 0 = off, 1 = on
+Quality = 9
+Height = 1200
+Width = 1600
+# -- Uncomment below for higher quality rendering
+Antialias = On
+Antialias_Threshold = 0.01
+Antialias_Depth = 4
+Jitter_Amount = 1.0
+# -- Set the camera position
+Declare=i=8
+Declare=j=8
+Declare=k=8
+# -- Set the look_at position
+Declare=ii=0
+Declare=jj=0
+Declare=kk=0
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/templates/sphere.pov b/crystal_toolkit/helpers/povray/templates/sphere.pov
new file mode 100644
index 00000000..8b2cfbf3
--- /dev/null
+++ b/crystal_toolkit/helpers/povray/templates/sphere.pov
@@ -0,0 +1,5 @@
+// Draw Spheres
+
+{% for val in positions -%}
+Atom(<{{val}}>, {{radius}}, {{color}}, plastic_atom_finish)
+{% endfor %}
diff --git a/crystal_toolkit/helpers/povray_renderer.py b/crystal_toolkit/helpers/povray_renderer.py
deleted file mode 100644
index 8eb86dc2..00000000
--- a/crystal_toolkit/helpers/povray_renderer.py
+++ /dev/null
@@ -1,246 +0,0 @@
-"""Export wrapper for POV-Ray.
-
-For creating publication quality plots.
-"""
-
-from __future__ import annotations
-
-from jinja2 import Environment
-
-HEAD = """
-#version 3.7 ;
-global_settings { assumed_gamma 1.8
-                  ambient_light rgb<1, 1, 1>
-}
-background { rgb 0. } // Set the background to black
-
-/*
-Create an Atom object along with some textures.
-The arguments are: Atom( position, radius, color, finish )
-*/
-
-#declare plastic_atom_finish = finish {
-                                specular 0.2
-                                roughness 0.001
-                                ambient 0.075
-                                diffuse 0.55
-                                brilliance 1.5
-                                conserve_energy
-                              }
-
-#macro Atom (P1, R1, C1, F1)
-  #local T = texture {
-                       pigment { C1 }
-                       finish { F1 }
-                     }
-  sphere { P1, R1 texture {T} no_shadow }
-#end
-
-"""
-
-CAMERA = """
-/*
-Define the camera and the view of the atoms
-*/
-
-camera {
-   orthographic
-   location <i,  j,  k>
-   look_at  <ii, jj, kk>
-   sky <0, 0, 1>
-}
-
-"""
-
-LIGHTS = """
-/*
-Define light sources to illuminate the atoms. For visualizing mediam
-media_interaction and media_attenuation are set to "off" so voxel
-data is rendered to be transparent. Lights are automatically oriented
-with respect to the camera position.
-*/
-
-// Overhead light source
-light_source {
-    <0, 0, 10>
-    color rgb <1,1,1>*0.5
-    parallel
-    point_at <ii, jj, kk>*0.5
-    media_interaction off
-    media_attenuation off
-}
-
-// Rear (forward-facing) light source
-light_source {
-    < (i-ii), (j-jj), (k-kk)>*4
-    color rgb <1,1,1> * 0.5
-    parallel
-    point_at <ii, jj, kk>
-    media_interaction off
-    media_attenuation off
-}
-
-// Left light source
-light_source {
-    <( (i-ii)*cos(60*pi/180) - (j-jj)*sin(60*pi/180) ), ( (i-ii)*sin(60*pi/180) + (j-jj)*cos(60*pi/180) ), k>
-    color rgb <1,1,1>*0.5
-    parallel
-    point_at <ii, jj, kk>
-    media_interaction off
-    media_attenuation off
-}
-
-// Right light source
-light_source {
-    <( (i-ii)*cos(-60*pi/180) - (j-jj)*sin(-60*pi/180) ), ( (i-ii)*sin(-60*pi/180) + (j-jj)*cos(-60*pi/180) ), k>
-    color rgb <1,1,1>*0.5
-    parallel
-    point_at <ii, jj, kk>
-    media_interaction off
-    media_attenuation off
-}
-
-"""
-
-TEMP_SPHERE = """
-// Draw atoms in the scene
-
-{% for val in positions -%}
-Atom(<{{val}}>, {{radius}}, {{color}}, plastic_atom_finish)
-{% endfor %}
-"""
-
-TEMP_CYLINDER = """
-// Draw bonds between atoms in the scene
-
-#declare bond_texture = texture { pigment { {{color}} } finish { plastic_atom_finish } };
-
-{% for ipos, fpos in posPairs -%}
-cylinder { <{{ipos}}>, <{{fpos}}>, 0.1 texture { bond_texture } no_shadow }
-{% endfor %}
-"""
-
-TEMP_LINE = """
-// Draw the edges of the supercell in the scene
-
-#declare bbox = texture { pigment { rgb <1,1,1> } }
-
-{% for ipos, fpos in posPairs -%}
-cylinder {<{{ipos}}>, <{{fpos}}>, 0.02 texture {bbox} no_shadow}
-{% endfor %}
-
-{% for val in cylCaps -%}
-sphere {<{{val}}>, 0.02 texture {bbox} no_shadow}
-{% endfor %}
-"""
-
-
-def pov_write_data(input_scene_comp, fstream):
-    """Parse a primitive display object in crystaltoolkit and print it to POV-Ray
-    input_scene_comp fstream.
-    """
-    vect = "{:.4f},{:.4f},{:.4f}"
-
-    if input_scene_comp["type"] == "spheres":
-        # Render atoms
-        positions = input_scene_comp["positions"]
-        positions = [vect.format(*pos) for pos in positions]
-        color = input_scene_comp["color"].replace("#", "")
-        color = tuple(int(color[i : i + 2], 16) / 255.0 for i in (0, 2, 4))
-        color = f"rgb<{vect.format(*color)}>"
-
-        fstream.write(
-            Environment()
-            .from_string(TEMP_SPHERE)
-            .render(
-                positions=positions,
-                radius=input_scene_comp["radius"],
-                color=color,
-            )
-        )
-
-    if input_scene_comp["type"] == "cylinders":
-        # Render bonds between atoms
-        posPairs = [
-            [vect.format(*ipos), vect.format(*fpos)]
-            for ipos, fpos in input_scene_comp["positionPairs"]
-        ]
-        color = input_scene_comp["color"].replace("#", "")
-        color = tuple(int(color[i : i + 2], 16) / 255.0 for i in (0, 2, 4))
-        color = f"rgb<{vect.format(*color)}>"
-        fstream.write(
-            Environment()
-            .from_string(TEMP_CYLINDER)
-            .render(posPairs=posPairs, color=color)
-        )
-
-    if input_scene_comp["type"] == "lines":
-        # Render the cell
-        pos1, pos2 = (
-            input_scene_comp["positions"][0::2],
-            input_scene_comp["positions"][1::2],
-        )
-        cylCaps = {tuple(pos) for pos in input_scene_comp["positions"]}
-        cylCaps = [vect.format(*pos) for pos in cylCaps]
-        posPairs = [
-            [vect.format(*ipos), vect.format(*fpos)] for ipos, fpos in zip(pos1, pos2)
-        ]
-        fstream.write(
-            Environment()
-            .from_string(TEMP_LINE)
-            .render(posPairs=posPairs, cylCaps=cylCaps)
-        )
-
-
-def filter_data(scene_data, fstream):
-    """Recursively traverse the scene_data dictionary to find objects to draw."""
-    if "type" in scene_data:
-        pov_write_data(scene_data, fstream)
-    else:
-        for itr in scene_data["contents"]:
-            filter_data(itr, fstream)
-
-
-def write_pov_file(smc, file_name):
-    """Args:
-    smc (StructureMoleculeComponent): Object containing the scene data.
-    file_name (str): name of the file to write to.
-    """
-    with open(file_name, "w") as fstream:
-        fstream.write(HEAD)
-        fstream.write(CAMERA)
-        fstream.write(LIGHTS)
-        filter_data(smc.initial_scene_data, fstream)
-
-    render_settings = get_render_settings()
-    with open(file_name, "w") as file:
-        file.write(render_settings)
-
-
-def get_render_settings(file_name):
-    """Creates a POV-Ray render.ini file."""
-    image_name = f"{file_name[:-4]}.png"
-
-    return f"""
-Input_File_Name = {file_name}
-Output_File_Name = {image_name}
-Display = 1
-# -- Option to switch on the density
-Declare=render_density=0     # 0 = off, 1 = on
-Quality = 9
-Height = 1200
-Width = 1600
-# -- Uncomment below for higher quality rendering
-Antialias = On
-Antialias_Threshold = 0.01
-Antialias_Depth = 4
-Jitter_Amount = 1.0
-# -- Set the camera position
-Declare=i=8
-Declare=j=5
-Declare=k=4
-# -- Set the look_at position
-Declare=ii=0
-Declare=jj=0
-Declare=kk=0
-"""

From d8770807cc9287fdfd1aa3c12360b5c384f1d11b Mon Sep 17 00:00:00 2001
From: Matthew Horton <matthew.horton@microsoft.com>
Date: Tue, 3 Sep 2024 23:08:13 -0700
Subject: [PATCH 3/7] Add `write_scene_to_file`

---
 crystal_toolkit/helpers/povray/renderer.py | 80 ++++++++++++++++------
 1 file changed, 58 insertions(+), 22 deletions(-)

diff --git a/crystal_toolkit/helpers/povray/renderer.py b/crystal_toolkit/helpers/povray/renderer.py
index 4cbdf7e1..8ea24640 100644
--- a/crystal_toolkit/helpers/povray/renderer.py
+++ b/crystal_toolkit/helpers/povray/renderer.py
@@ -5,9 +5,14 @@
 
 from __future__ import annotations
 
+import os
+import shutil
+from tempfile import TemporaryDirectory
 from warnings import warn
 import subprocess
+from pathlib import Path
 
+import numpy as np
 from jinja2 import Environment  # TODO: add to requirements
 from matplotlib.colors import to_hex
 
@@ -20,11 +25,39 @@ class POVRayRenderer:
     A class to interface with the POV-Ray command line tool (ray tracer).
     """
 
-    _TEMPLATES = {path.stem: path.read_text() for path in (MODULE_PATH / "helpers" / "povray" / "templates").glob("*")}
+    _TEMPLATES = {
+        path.stem: path.read_text()
+        for path in (MODULE_PATH / "helpers" / "povray" / "templates").glob("*")
+    }
     _ENV = Environment()
 
+    def write_scene_to_file(self, scene: Scene, filename: str | Path):
+        """
+        Render a Scene to a PNG file using POV-Ray.
+        """
+
+        current_dir = Path.cwd()
+
+        with TemporaryDirectory() as temp_dir:
+
+            os.chdir(temp_dir)
+
+            self.write_povray_input_scene_and_settings(
+                scene, image_filename="crystal_toolkit_scene.png"
+            )
+            self.call_povray()
+
+            shutil.copy("crystal_toolkit_scene.png", filename)
+
+        os.chdir(current_dir)
+
+        return
+
     @staticmethod
-    def call_povray(povray_args: tuple[str] = ("render.ini", ), povray_path: str = SETTINGS.POVRAY_PATH):
+    def call_povray(
+        povray_args: tuple[str] = ("render.ini",),
+        povray_path: str = SETTINGS.POVRAY_PATH,
+    ):
         """
         Run POV-Ray. Prefer `render_scene` method unless advanced user.
         """
@@ -32,10 +65,10 @@ def call_povray(povray_args: tuple[str] = ("render.ini", ), povray_path: str = S
         povray_args = [povray_path, *povray_args]
 
         with subprocess.Popen(
-                povray_args,
-                stdout=subprocess.PIPE,
-                stdin=subprocess.PIPE,
-                close_fds=True,
+            povray_args,
+            stdout=subprocess.PIPE,
+            stdin=subprocess.PIPE,
+            close_fds=True,
         ) as proc:
             stdout, stderr = proc.communicate()
             if proc.returncode != 0:
@@ -44,13 +77,12 @@ def call_povray(povray_args: tuple[str] = ("render.ini", ), povray_path: str = S
                     f"\nstdout: {stdout!s}. Please check your POV-Ray installation."
                 )
 
-
     @staticmethod
     def write_povray_input_scene_and_settings(
         scene,
         scene_filename="crystal_toolkit_scene.pov",
         settings_filename="render.ini",
-        image_filename="crystal_toolkit_scene.png"
+        image_filename="crystal_toolkit_scene.png",
     ):
         """
         Prefer `render_scene` method unless advanced user.
@@ -65,13 +97,12 @@ def write_povray_input_scene_and_settings(
             f.write(POVRayRenderer._TEMPLATES["lights"])
             f.write(scene_str)
 
-        render_settings = POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["render"]).render(
-            filename=scene_filename, image_filename=image_filename
-        )
+        render_settings = POVRayRenderer._ENV.from_string(
+            POVRayRenderer._TEMPLATES["render"]
+        ).render(filename=scene_filename, image_filename=image_filename)
         with open(settings_filename, "w") as f:
             f.write(render_settings)
 
-
     @staticmethod
     def scene_to_povray(scene: Scene) -> str:
 
@@ -98,9 +129,9 @@ def primitive_to_povray(obj: Primitive) -> str:
             positions = [vect.format(*pos) for pos in positions]
             color = POVRayRenderer._format_color_to_povray(obj.color)
 
-            return POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["sphere"]).render(positions=positions,
-                    radius=obj.radius,
-                    color=color)
+            return POVRayRenderer._ENV.from_string(
+                POVRayRenderer._TEMPLATES["sphere"]
+            ).render(positions=positions, radius=obj.radius, color=color)
 
         elif isinstance(obj, Cylinders):
 
@@ -109,7 +140,9 @@ def primitive_to_povray(obj: Primitive) -> str:
                 for ipos, fpos in obj.positionPairs
             ]
             color = POVRayRenderer._format_color_to_povray(obj.color)
-            return POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["cylinder"]).render(posPairs=position_pairs, color=color)
+            return POVRayRenderer._ENV.from_string(
+                POVRayRenderer._TEMPLATES["cylinder"]
+            ).render(posPairs=position_pairs, color=color)
 
         elif isinstance(obj, Lines):
             pos1, pos2 = (
@@ -119,20 +152,23 @@ def primitive_to_povray(obj: Primitive) -> str:
             cylCaps = {tuple(pos) for pos in obj.positions}
             cylCaps = [vect.format(*pos) for pos in cylCaps]
             position_pairs = [
-                [vect.format(*ipos), vect.format(*fpos)] for ipos, fpos in zip(pos1, pos2)
+                [vect.format(*ipos), vect.format(*fpos)]
+                for ipos, fpos in zip(pos1, pos2)
             ]
-            return POVRayRenderer._ENV.from_string(POVRayRenderer._TEMPLATES["line"]).render(posPairs=position_pairs, cylCaps=cylCaps)
+            return POVRayRenderer._ENV.from_string(
+                POVRayRenderer._TEMPLATES["line"]
+            ).render(posPairs=position_pairs, cylCaps=cylCaps)
 
         elif isinstance(obj, Primitive):
-            warn(f"Skipping {type(obj)}, not yet implemented. Submit PR to add support.")
+            warn(
+                f"Skipping {type(obj)}, not yet implemented. Submit PR to add support."
+            )
 
     @staticmethod
     def _format_color_to_povray(color: str) -> str:
         vect = "{:.4f},{:.4f},{:.4f}"
         color = to_hex(color)
         color = color.replace("#", "")
-        color = tuple(int(color[i: i + 2], 16) / 255.0 for i in (0, 2, 4))
+        color = tuple(int(color[i : i + 2], 16) / 255.0 for i in (0, 2, 4))
         color = f"rgb<{vect.format(*color)}>"
         return color
-
-

From aa661ddb39808a8db93e0542cd52c6e1e4b9ba90 Mon Sep 17 00:00:00 2001
From: Matthew Horton <matthew.horton@microsoft.com>
Date: Tue, 3 Sep 2024 23:11:09 -0700
Subject: [PATCH 4/7] Add basic `ctk render` CLI interface

---
 crystal_toolkit/cli/__init__.py            |  0
 crystal_toolkit/cli/cli.py                 | 61 ++++++++++++++++++++++
 crystal_toolkit/helpers/povray/renderer.py |  2 +-
 pyproject.toml                             |  3 ++
 4 files changed, 65 insertions(+), 1 deletion(-)
 create mode 100644 crystal_toolkit/cli/__init__.py
 create mode 100644 crystal_toolkit/cli/cli.py

diff --git a/crystal_toolkit/cli/__init__.py b/crystal_toolkit/cli/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/crystal_toolkit/cli/cli.py b/crystal_toolkit/cli/cli.py
new file mode 100644
index 00000000..a16c4784
--- /dev/null
+++ b/crystal_toolkit/cli/cli.py
@@ -0,0 +1,61 @@
+from fileinput import filename
+from pathlib import Path
+
+import rich_click as click
+from pygments.lexer import default
+
+from tqdm import tqdm
+
+from crystal_toolkit.apps.examples.utils import load_and_store_matbench_dataset
+
+
+@click.group()
+def cli():
+    pass
+
+
+@cli.command()
+@click.argument("input", required=True)
+def render(input):
+
+    import crystal_toolkit
+
+    from pymatgen.core.structure import Structure
+    from pymatgen.analysis.local_env import CrystalNN
+
+    from crystal_toolkit.core.scene import Scene
+    from crystal_toolkit.helpers.povray.renderer import POVRayRenderer
+
+    input_path = Path(input)
+    if input_path.is_file():
+        paths = [input_path]  # load CIF
+    else:
+        paths = list(input_path.glob("*.cif"))
+
+    r = POVRayRenderer()
+
+    structures = {}
+    for path in tqdm(paths, desc="Reading structures"):
+        try:
+            structures[path] = Structure.from_file(path)
+        except Exception as exc:
+            print(f"Failed to parse {path}: {exc}")
+
+    def _get_scene(struct: Structure) -> Scene:
+        # opinionated defaults, would be better to be customizable
+        nn = CrystalNN()
+        sg = nn.get_bonded_structure(struct)
+        return sg.get_scene(explicitly_calculate_polyhedra_hull=True)
+
+    scenes = {}
+    for path, structure in tqdm(structures.items(), desc="Preparing scenes"):
+        try:
+            scenes[path] = _get_scene(structure)
+        except Exception as exc:
+            print(f"Failed to parse {path}: {exc}")
+
+    for path, scene in tqdm(scenes.items(), desc="Rendering scenes"):
+        r.write_scene_to_file(scene, filename=f"{path.stem}.png")
+
+if __name__ == '__main__':
+    cli()
\ No newline at end of file
diff --git a/crystal_toolkit/helpers/povray/renderer.py b/crystal_toolkit/helpers/povray/renderer.py
index 8ea24640..d5a890a5 100644
--- a/crystal_toolkit/helpers/povray/renderer.py
+++ b/crystal_toolkit/helpers/povray/renderer.py
@@ -47,7 +47,7 @@ def write_scene_to_file(self, scene: Scene, filename: str | Path):
             )
             self.call_povray()
 
-            shutil.copy("crystal_toolkit_scene.png", filename)
+            shutil.copy("crystal_toolkit_scene.png", current_dir / filename)
 
         os.chdir(current_dir)
 
diff --git a/pyproject.toml b/pyproject.toml
index e7b1609d..cc71c86a 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -48,6 +48,9 @@ test = ["playwright", "pytest", "pytest-playwright"]
 repo = "https://github.com/materialsproject/crystaltoolkit"
 docs = "https://docs.crystaltoolkit.org"
 
+[project.scripts]
+ctk = "crystal_toolkit.cli.cli:cli"
+
 [tool.setuptools.packages.find]
 exclude = ["docs_rst"]
 

From 1b6745918654a8b71417c50f4c43a59b6e41be20 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Wed, 4 Sep 2024 18:51:46 +0000
Subject: [PATCH 5/7] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 crystal_toolkit/cli/cli.py                       | 15 ++++-----------
 crystal_toolkit/helpers/__init__.py              |  2 +-
 crystal_toolkit/helpers/povray/renderer.py       | 16 ++++------------
 .../helpers/povray/templates/camera.pov          |  2 +-
 .../helpers/povray/templates/cylinder.pov        |  2 +-
 .../helpers/povray/templates/header.pov          |  2 +-
 .../helpers/povray/templates/lights.pov          |  2 +-
 .../helpers/povray/templates/line.pov            |  2 +-
 .../helpers/povray/templates/render.ini          |  2 +-
 crystal_toolkit/settings.py                      |  4 ++--
 10 files changed, 17 insertions(+), 32 deletions(-)

diff --git a/crystal_toolkit/cli/cli.py b/crystal_toolkit/cli/cli.py
index a16c4784..b273c9f4 100644
--- a/crystal_toolkit/cli/cli.py
+++ b/crystal_toolkit/cli/cli.py
@@ -1,13 +1,8 @@
-from fileinput import filename
 from pathlib import Path
 
 import rich_click as click
-from pygments.lexer import default
-
 from tqdm import tqdm
 
-from crystal_toolkit.apps.examples.utils import load_and_store_matbench_dataset
-
 
 @click.group()
 def cli():
@@ -17,11 +12,8 @@ def cli():
 @cli.command()
 @click.argument("input", required=True)
 def render(input):
-
-    import crystal_toolkit
-
-    from pymatgen.core.structure import Structure
     from pymatgen.analysis.local_env import CrystalNN
+    from pymatgen.core.structure import Structure
 
     from crystal_toolkit.core.scene import Scene
     from crystal_toolkit.helpers.povray.renderer import POVRayRenderer
@@ -57,5 +49,6 @@ def _get_scene(struct: Structure) -> Scene:
     for path, scene in tqdm(scenes.items(), desc="Rendering scenes"):
         r.write_scene_to_file(scene, filename=f"{path.stem}.png")
 
-if __name__ == '__main__':
-    cli()
\ No newline at end of file
+
+if __name__ == "__main__":
+    cli()
diff --git a/crystal_toolkit/helpers/__init__.py b/crystal_toolkit/helpers/__init__.py
index 328c8ee3..17d4efcb 100644
--- a/crystal_toolkit/helpers/__init__.py
+++ b/crystal_toolkit/helpers/__init__.py
@@ -1 +1 @@
-from crystal_toolkit.helpers.povray.renderer import POVRayRenderer
\ No newline at end of file
+from crystal_toolkit.helpers.povray.renderer import POVRayRenderer
diff --git a/crystal_toolkit/helpers/povray/renderer.py b/crystal_toolkit/helpers/povray/renderer.py
index d5a890a5..fa81ec42 100644
--- a/crystal_toolkit/helpers/povray/renderer.py
+++ b/crystal_toolkit/helpers/povray/renderer.py
@@ -7,17 +7,16 @@
 
 import os
 import shutil
-from tempfile import TemporaryDirectory
-from warnings import warn
 import subprocess
 from pathlib import Path
+from tempfile import TemporaryDirectory
+from warnings import warn
 
-import numpy as np
 from jinja2 import Environment  # TODO: add to requirements
 from matplotlib.colors import to_hex
 
-from crystal_toolkit.settings import SETTINGS, MODULE_PATH
-from crystal_toolkit.core.scene import Scene, Primitive, Spheres, Cylinders, Lines
+from crystal_toolkit.core.scene import Cylinders, Lines, Primitive, Scene, Spheres
+from crystal_toolkit.settings import MODULE_PATH, SETTINGS
 
 
 class POVRayRenderer:
@@ -39,7 +38,6 @@ def write_scene_to_file(self, scene: Scene, filename: str | Path):
         current_dir = Path.cwd()
 
         with TemporaryDirectory() as temp_dir:
-
             os.chdir(temp_dir)
 
             self.write_povray_input_scene_and_settings(
@@ -89,7 +87,6 @@ def write_povray_input_scene_and_settings(
         """
 
         with open(scene_filename, "w") as f:
-
             scene_str = POVRayRenderer.scene_to_povray(scene)
 
             f.write(POVRayRenderer._TEMPLATES["header"])
@@ -105,11 +102,9 @@ def write_povray_input_scene_and_settings(
 
     @staticmethod
     def scene_to_povray(scene: Scene) -> str:
-
         povray_str = ""
 
         for item in scene.contents:
-
             if isinstance(item, Primitive):
                 povray_str += POVRayRenderer.primitive_to_povray(obj=item)
 
@@ -120,11 +115,9 @@ def scene_to_povray(scene: Scene) -> str:
 
     @staticmethod
     def primitive_to_povray(obj: Primitive) -> str:
-
         vect = "{:.4f},{:.4f},{:.4f}"
 
         if isinstance(obj, Spheres):
-
             positions = obj.positions
             positions = [vect.format(*pos) for pos in positions]
             color = POVRayRenderer._format_color_to_povray(obj.color)
@@ -134,7 +127,6 @@ def primitive_to_povray(obj: Primitive) -> str:
             ).render(positions=positions, radius=obj.radius, color=color)
 
         elif isinstance(obj, Cylinders):
-
             position_pairs = [
                 [vect.format(*ipos), vect.format(*fpos)]
                 for ipos, fpos in obj.positionPairs
diff --git a/crystal_toolkit/helpers/povray/templates/camera.pov b/crystal_toolkit/helpers/povray/templates/camera.pov
index 403f9e17..74e762e6 100644
--- a/crystal_toolkit/helpers/povray/templates/camera.pov
+++ b/crystal_toolkit/helpers/povray/templates/camera.pov
@@ -7,4 +7,4 @@ camera {
    location <i,  j,  k>
    look_at  <ii, jj, kk>
    sky <0, 0, 1>
-}
\ No newline at end of file
+}
diff --git a/crystal_toolkit/helpers/povray/templates/cylinder.pov b/crystal_toolkit/helpers/povray/templates/cylinder.pov
index 7a10d606..dff4f1ce 100644
--- a/crystal_toolkit/helpers/povray/templates/cylinder.pov
+++ b/crystal_toolkit/helpers/povray/templates/cylinder.pov
@@ -4,4 +4,4 @@
 
 {% for ipos, fpos in posPairs -%}
 cylinder { <{{ipos}}>, <{{fpos}}>, 0.1 texture { bond_texture } no_shadow }
-{% endfor %}
\ No newline at end of file
+{% endfor %}
diff --git a/crystal_toolkit/helpers/povray/templates/header.pov b/crystal_toolkit/helpers/povray/templates/header.pov
index 0d673384..78afb5b4 100644
--- a/crystal_toolkit/helpers/povray/templates/header.pov
+++ b/crystal_toolkit/helpers/povray/templates/header.pov
@@ -24,4 +24,4 @@ The arguments are: Atom( position, radius, color, finish )
                        finish { F1 }
                      }
   sphere { P1, R1 texture {T} no_shadow }
-#end
\ No newline at end of file
+#end
diff --git a/crystal_toolkit/helpers/povray/templates/lights.pov b/crystal_toolkit/helpers/povray/templates/lights.pov
index 6d624748..77b2b8cf 100644
--- a/crystal_toolkit/helpers/povray/templates/lights.pov
+++ b/crystal_toolkit/helpers/povray/templates/lights.pov
@@ -43,4 +43,4 @@ light_source {
     point_at <ii, jj, kk>
     media_interaction off
     media_attenuation off
-}
\ No newline at end of file
+}
diff --git a/crystal_toolkit/helpers/povray/templates/line.pov b/crystal_toolkit/helpers/povray/templates/line.pov
index c80ae8f6..34fa30ad 100644
--- a/crystal_toolkit/helpers/povray/templates/line.pov
+++ b/crystal_toolkit/helpers/povray/templates/line.pov
@@ -8,4 +8,4 @@ cylinder {<{{ipos}}>, <{{fpos}}>, 0.02 texture {bbox} no_shadow}
 
 {% for val in cylCaps -%}
 sphere {<{{val}}>, 0.02 texture {bbox} no_shadow}
-{% endfor %}
\ No newline at end of file
+{% endfor %}
diff --git a/crystal_toolkit/helpers/povray/templates/render.ini b/crystal_toolkit/helpers/povray/templates/render.ini
index 237e535b..c4155537 100644
--- a/crystal_toolkit/helpers/povray/templates/render.ini
+++ b/crystal_toolkit/helpers/povray/templates/render.ini
@@ -19,4 +19,4 @@ Declare=k=8
 # -- Set the look_at position
 Declare=ii=0
 Declare=jj=0
-Declare=kk=0
\ No newline at end of file
+Declare=kk=0
diff --git a/crystal_toolkit/settings.py b/crystal_toolkit/settings.py
index f4a4901f..50aa346d 100644
--- a/crystal_toolkit/settings.py
+++ b/crystal_toolkit/settings.py
@@ -1,8 +1,8 @@
 from __future__ import annotations
 
 from pathlib import Path
-from typing import Literal, Optional
 from shutil import which
+from typing import Literal, Optional
 
 from pydantic import Field, HttpUrl, RedisDsn
 
@@ -107,7 +107,7 @@ class Settings(BaseSettings):
 
     POVRAY_PATH: Optional[str] = Field(
         default=which("povray") or "/opt/homebrew/bin/povray",
-        help="Path to POV-Ray binary. Tested with 3.7.0.10.unofficial via `brew install povray` on macOS."
+        help="Path to POV-Ray binary. Tested with 3.7.0.10.unofficial via `brew install povray` on macOS.",
     )
 
     # Materials Project API settings.

From aee82b5defe02c1c712d064ffe05aee3a813992f Mon Sep 17 00:00:00 2001
From: Matthew Horton <matthew.horton@microsoft.com>
Date: Mon, 9 Sep 2024 23:47:04 -0700
Subject: [PATCH 6/7] Add automatic camera scaling

---
 crystal_toolkit/helpers/povray/renderer.py    | 70 +++++++++++--------
 .../helpers/povray/templates/camera.pov       | 10 ---
 2 files changed, 41 insertions(+), 39 deletions(-)
 delete mode 100644 crystal_toolkit/helpers/povray/templates/camera.pov

diff --git a/crystal_toolkit/helpers/povray/renderer.py b/crystal_toolkit/helpers/povray/renderer.py
index fa81ec42..eca7a621 100644
--- a/crystal_toolkit/helpers/povray/renderer.py
+++ b/crystal_toolkit/helpers/povray/renderer.py
@@ -10,47 +10,43 @@
 import subprocess
 from pathlib import Path
 from tempfile import TemporaryDirectory
+from typing import ClassVar
 from warnings import warn
 
 from jinja2 import Environment  # TODO: add to requirements
 from matplotlib.colors import to_hex
+import numpy as np
 
 from crystal_toolkit.core.scene import Cylinders, Lines, Primitive, Scene, Spheres
 from crystal_toolkit.settings import MODULE_PATH, SETTINGS
 
 
 class POVRayRenderer:
-    """
-    A class to interface with the POV-Ray command line tool (ray tracer).
-    """
+    """A class to interface with the POV-Ray command line tool (ray tracer)."""
 
-    _TEMPLATES = {
+    _TEMPLATES: ClassVar[dict[str, str]] = {
         path.stem: path.read_text()
         for path in (MODULE_PATH / "helpers" / "povray" / "templates").glob("*")
     }
-    _ENV = Environment()
-
-    def write_scene_to_file(self, scene: Scene, filename: str | Path):
-        """
-        Render a Scene to a PNG file using POV-Ray.
-        """
+    _ENV: ClassVar[Environment] = Environment()
 
+    @staticmethod
+    def write_scene_to_file(scene: Scene, filename: str | Path):
+        """Render a Scene to a PNG file using POV-Ray."""
         current_dir = Path.cwd()
 
         with TemporaryDirectory() as temp_dir:
             os.chdir(temp_dir)
 
-            self.write_povray_input_scene_and_settings(
+            POVRayRenderer.write_povray_input_scene_and_settings(
                 scene, image_filename="crystal_toolkit_scene.png"
             )
-            self.call_povray()
+            POVRayRenderer.call_povray()
 
             shutil.copy("crystal_toolkit_scene.png", current_dir / filename)
 
         os.chdir(current_dir)
 
-        return
-
     @staticmethod
     def call_povray(
         povray_args: tuple[str] = ("render.ini",),
@@ -61,19 +57,14 @@ def call_povray(
         """
 
         povray_args = [povray_path, *povray_args]
+        result = subprocess.run(povray_args, capture_output=True, text=True)
 
-        with subprocess.Popen(
-            povray_args,
-            stdout=subprocess.PIPE,
-            stdin=subprocess.PIPE,
-            close_fds=True,
-        ) as proc:
-            stdout, stderr = proc.communicate()
-            if proc.returncode != 0:
-                raise RuntimeError(
-                    f"{povray_path} exit code: {proc.returncode}, error: {stderr!s}."
-                    f"\nstdout: {stdout!s}. Please check your POV-Ray installation."
-                )
+        if result.returncode != 0:
+            raise RuntimeError(
+                f"{povray_path} exit code: {result.returncode}."
+                f"Please check your POV-Ray installation."
+                f"\nStdout:\n\n{result.stdout}\n\nStderr:\n\n{result.stderr}"
+            )
 
     @staticmethod
     def write_povray_input_scene_and_settings(
@@ -90,7 +81,7 @@ def write_povray_input_scene_and_settings(
             scene_str = POVRayRenderer.scene_to_povray(scene)
 
             f.write(POVRayRenderer._TEMPLATES["header"])
-            f.write(POVRayRenderer._TEMPLATES["camera"])
+            f.write(POVRayRenderer._get_camera_for_scene(scene))
             f.write(POVRayRenderer._TEMPLATES["lights"])
             f.write(scene_str)
 
@@ -115,6 +106,7 @@ def scene_to_povray(scene: Scene) -> str:
 
     @staticmethod
     def primitive_to_povray(obj: Primitive) -> str:
+
         vect = "{:.4f},{:.4f},{:.4f}"
 
         if isinstance(obj, Spheres):
@@ -156,11 +148,31 @@ def primitive_to_povray(obj: Primitive) -> str:
                 f"Skipping {type(obj)}, not yet implemented. Submit PR to add support."
             )
 
+        return ""
+
     @staticmethod
     def _format_color_to_povray(color: str) -> str:
+        """Convert a matplotlib-compatible color string to a POV-Ray color string."""
         vect = "{:.4f},{:.4f},{:.4f}"
         color = to_hex(color)
         color = color.replace("#", "")
         color = tuple(int(color[i : i + 2], 16) / 255.0 for i in (0, 2, 4))
-        color = f"rgb<{vect.format(*color)}>"
-        return color
+        return f"rgb<{vect.format(*color)}>"
+
+    @staticmethod
+    def _get_camera_for_scene(scene: Scene) -> str:
+        """Creates a camera in POV-Ray format for a given scene with respect to its bounding box."""
+
+        bounding_box = scene.bounding_box  # format is [min_corner, max_corner]
+        center = (np.array(bounding_box[0]) + bounding_box[1]) / 2
+        size = np.array(bounding_box[1]) - bounding_box[0]
+        camera_pos = center + np.array([0, 0, 1.2 * size[2]])
+
+        return f"""
+camera {{
+   orthographic
+   location <{camera_pos[0]:.4f}, {camera_pos[1]:.4f}, {camera_pos[2]:.4f}>
+   look_at <{center[0]:.4f}, {center[1]:.4f}, {center[2]:.4f}>
+   sky <0, 0, 1>
+}}
+"""
diff --git a/crystal_toolkit/helpers/povray/templates/camera.pov b/crystal_toolkit/helpers/povray/templates/camera.pov
deleted file mode 100644
index 74e762e6..00000000
--- a/crystal_toolkit/helpers/povray/templates/camera.pov
+++ /dev/null
@@ -1,10 +0,0 @@
-/*
-Define the camera and the view of the atoms
-*/
-
-camera {
-   orthographic
-   location <i,  j,  k>
-   look_at  <ii, jj, kk>
-   sky <0, 0, 1>
-}

From 3c3edc87189074109885ee99f7a5c30a11a33ed7 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 10 Sep 2024 06:49:58 +0000
Subject: [PATCH 7/7] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 crystal_toolkit/helpers/povray/renderer.py | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/crystal_toolkit/helpers/povray/renderer.py b/crystal_toolkit/helpers/povray/renderer.py
index eca7a621..983cd313 100644
--- a/crystal_toolkit/helpers/povray/renderer.py
+++ b/crystal_toolkit/helpers/povray/renderer.py
@@ -13,9 +13,9 @@
 from typing import ClassVar
 from warnings import warn
 
+import numpy as np
 from jinja2 import Environment  # TODO: add to requirements
 from matplotlib.colors import to_hex
-import numpy as np
 
 from crystal_toolkit.core.scene import Cylinders, Lines, Primitive, Scene, Spheres
 from crystal_toolkit.settings import MODULE_PATH, SETTINGS
@@ -57,7 +57,9 @@ def call_povray(
         """
 
         povray_args = [povray_path, *povray_args]
-        result = subprocess.run(povray_args, capture_output=True, text=True)
+        result = subprocess.run(
+            povray_args, capture_output=True, text=True, check=False
+        )
 
         if result.returncode != 0:
             raise RuntimeError(
@@ -106,7 +108,6 @@ def scene_to_povray(scene: Scene) -> str:
 
     @staticmethod
     def primitive_to_povray(obj: Primitive) -> str:
-
         vect = "{:.4f},{:.4f},{:.4f}"
 
         if isinstance(obj, Spheres):