From d4285b83d4b6549f109a40586ab5716087dc0697 Mon Sep 17 00:00:00 2001
From: Fabian Zills <46721498+PythonFZ@users.noreply.github.com>
Date: Thu, 5 Dec 2024 10:08:50 +0100
Subject: [PATCH] Improve plots (#756)

* bump version

* show step in force correlation plot name

* update plots for better dark mode support

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 poetry.lock                | 1147 ++++++++++++++++++------------------
 pyproject.toml             |    4 +-
 zndraw/analyse/__init__.py |   15 +-
 zndraw/utils.py            |   14 +
 4 files changed, 618 insertions(+), 562 deletions(-)

diff --git a/poetry.lock b/poetry.lock
index c4cb7be11..5c1728457 100644
--- a/poetry.lock
+++ b/poetry.lock
@@ -1,99 +1,99 @@
-# This file is automatically @generated by Poetry 1.8.3 and should not be changed by hand.
+# This file is automatically @generated by Poetry 1.8.4 and should not be changed by hand.
 
 [[package]]
 name = "aiohappyeyeballs"
-version = "2.4.3"
+version = "2.4.4"
 description = "Happy Eyeballs for asyncio"
 optional = false
 python-versions = ">=3.8"
 files = [
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-    {file = "aiohappyeyeballs-2.4.3.tar.gz", hash = "sha256:75cf88a15106a5002a8eb1dab212525c00d1f4c0fa96e551c9fbe6f09a621586"},
+    {file = "aiohappyeyeballs-2.4.4-py3-none-any.whl", hash = "sha256:a980909d50efcd44795c4afeca523296716d50cd756ddca6af8c65b996e27de8"},
+    {file = "aiohappyeyeballs-2.4.4.tar.gz", hash = "sha256:5fdd7d87889c63183afc18ce9271f9b0a7d32c2303e394468dd45d514a757745"},
 ]
 
 [[package]]
 name = "aiohttp"
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+version = "3.11.9"
 description = "Async http client/server framework (asyncio)"
 optional = false
 python-versions = ">=3.9"
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 [package.dependencies]
@@ -228,21 +228,18 @@ test = ["pytest (>=7.0.0)", "pytest-xdist (>=2.1.0)"]
 
 [[package]]
 name = "asttokens"
-version = "2.4.1"
+version = "3.0.0"
 description = "Annotate AST trees with source code positions"
 optional = false
-python-versions = "*"
+python-versions = ">=3.8"
 files = [
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-[package.dependencies]
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-
 [package.extras]
-astroid = ["astroid (>=1,<2)", "astroid (>=2,<4)"]
-test = ["astroid (>=1,<2)", "astroid (>=2,<4)", "pytest"]
+astroid = ["astroid (>=2,<4)"]
+test = ["astroid (>=2,<4)", "pytest", "pytest-cov", "pytest-xdist"]
 
 [[package]]
 name = "async-timeout"
@@ -915,51 +912,53 @@ toml = ["tomli"]
 
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 name = "cryptography"
-version = "43.0.3"
+version = "44.0.0"
 description = "cryptography is a package which provides cryptographic recipes and primitives to Python developers."
 optional = false
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 [[package]]
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 [package.extras]
@@ -1953,13 +1952,13 @@ scipy = "*"
 
 [[package]]
 name = "gto"
-version = "1.7.1"
+version = "1.7.2"
 description = "Version and deploy your models following GitOps principles"
 optional = false
 python-versions = ">=3.9"
 files = [
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 ]
 
 [package.dependencies]
@@ -1974,7 +1973,8 @@ tabulate = ">=0.8.10"
 typer = ">=0.4.1"
 
 [package.extras]
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+dev = ["gto[tests]", "mypy (==1.13.0)", "pylint (==3.3.2)", "types-PyYAML", "types-filelock", "types-freezegun", "types-requests", "types-setuptools", "types-six", "types-tabulate"]
+tests = ["freezegun", "pygit2", "pytest", "pytest-cov", "pytest-mock", "pytest-test-utils"]
 
 [[package]]
 name = "h11"
@@ -2043,13 +2043,13 @@ packaging = "*"
 
 [[package]]
 name = "identify"
-version = "2.6.2"
+version = "2.6.3"
 description = "File identification library for Python"
 optional = false
 python-versions = ">=3.9"
 files = [
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 ]
 
 [package.extras]
@@ -2126,13 +2126,13 @@ test = ["flaky", "ipyparallel", "pre-commit", "pytest (>=7.0)", "pytest-asyncio
 
 [[package]]
 name = "ipython"
-version = "8.29.0"
+version = "8.30.0"
 description = "IPython: Productive Interactive Computing"
 optional = false
 python-versions = ">=3.10"
 files = [
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 ]
 
 [package.dependencies]
@@ -2142,16 +2142,16 @@ exceptiongroup = {version = "*", markers = "python_version < \"3.11\""}
 jedi = ">=0.16"
 matplotlib-inline = "*"
 pexpect = {version = ">4.3", markers = "sys_platform != \"win32\" and sys_platform != \"emscripten\""}
-prompt-toolkit = ">=3.0.41,<3.1.0"
+prompt_toolkit = ">=3.0.41,<3.1.0"
 pygments = ">=2.4.0"
-stack-data = "*"
+stack_data = "*"
 traitlets = ">=5.13.0"
-typing-extensions = {version = ">=4.6", markers = "python_version < \"3.12\""}
+typing_extensions = {version = ">=4.6", markers = "python_version < \"3.12\""}
 
 [package.extras]
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 matplotlib = ["matplotlib"]
 nbconvert = ["nbconvert"]
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 ]
 
 [package.dependencies]
@@ -2640,7 +2641,7 @@ pyparsing = ">=2.3.1"
 python-dateutil = ">=2.7"
 
 [package.extras]
-dev = ["meson-python (>=0.13.1)", "numpy (>=1.25)", "pybind11 (>=2.6)", "setuptools (>=64)", "setuptools_scm (>=7)"]
+dev = ["meson-python (>=0.13.1)", "numpy (>=1.25)", "pybind11 (>=2.6,!=2.13.3)", "setuptools (>=64)", "setuptools_scm (>=7)"]
 
 [[package]]
 name = "matplotlib-inline"
@@ -2969,13 +2970,13 @@ typing-extensions = {version = ">=4.1.0", markers = "python_version < \"3.11\""}
 
 [[package]]
 name = "nbclient"
-version = "0.10.0"
+version = "0.10.1"
 description = "A client library for executing notebooks. Formerly nbconvert's ExecutePreprocessor."
 optional = false
 python-versions = ">=3.8.0"
 files = [
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 ]
 
 [package.dependencies]
@@ -2986,7 +2987,7 @@ traitlets = ">=5.4"
 
 [package.extras]
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-docs = ["autodoc-traits", "mock", "moto", "myst-parser", "nbclient[test]", "sphinx (>=1.7)", "sphinx-book-theme", "sphinxcontrib-spelling"]
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 [[package]]
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+type = ["mypy (>=1.11.2)"]
 
 [[package]]
 name = "plotly"
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 [[package]]
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 [package.extras]
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 [[package]]
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 [[package]]
@@ -5365,13 +5394,13 @@ files = [
 
 [[package]]
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 python-versions = ">=3.8"
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 [package.dependencies]
@@ -5396,21 +5425,21 @@ files = [
 
 [[package]]
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 description = "Analysis of water dynamics in molecular dynamics trajectories and water interactions with other molecules."
 optional = false
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 [package.dependencies]
-MDAnalysis = ">=2.0.0"
+MDAnalysis = ">=2.1.0"
 numpy = ">=1.22.3"
 
 [package.extras]
-doc = ["sphinx", "sphinx-rtd-theme"]
+doc = ["sphinx", "sphinx_rtd_theme"]
 test = ["MDAnalysisTests (>=2.0.0)", "pytest (>=6.0)", "pytest-cov (>=3.0)", "pytest-xdist (>=2.5)"]
 
 [[package]]
@@ -5484,93 +5513,93 @@ h11 = ">=0.9.0,<1"
 
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+    {file = "yarl-1.18.3-py3-none-any.whl", hash = "sha256:b57f4f58099328dfb26c6a771d09fb20dbbae81d20cfb66141251ea063bd101b"},
+    {file = "yarl-1.18.3.tar.gz", hash = "sha256:ac1801c45cbf77b6c99242eeff4fffb5e4e73a800b5c4ad4fc0be5def634d2e1"},
 ]
 
 [package.dependencies]
@@ -5625,13 +5654,13 @@ dask = ["dask (>=2024,<2025)", "distributed (>=2024,<2025)"]
 
 [[package]]
 name = "znh5md"
-version = "0.3.6"
+version = "0.4.1"
 description = "ASE Interface for the H5MD format."
 optional = false
 python-versions = "<4.0,>=3.10"
 files = [
-    {file = "znh5md-0.3.6-py3-none-any.whl", hash = "sha256:10cac087933d3e6538152c867b882604aecd6dfc60e0ed344a1619adac2a341d"},
-    {file = "znh5md-0.3.6.tar.gz", hash = "sha256:e077c9227b111bc5d659486f0c547ae1448aa26f125304b5872957885fa4ef83"},
+    {file = "znh5md-0.4.1-py3-none-any.whl", hash = "sha256:749ccb535d54e6ae07c2c8fc80a8a9d1c795211155dad005a265e0f4b7621d20"},
+    {file = "znh5md-0.4.1.tar.gz", hash = "sha256:aacfe76b4caa5ec8095ada788581a0591d496f1765a73468926c8c7a3c251cba"},
 ]
 
 [package.dependencies]
@@ -5693,4 +5722,4 @@ znjson = ">=0.2,<0.3"
 [metadata]
 lock-version = "2.0"
 python-versions = "^3.10"
-content-hash = "452c8a8d15b7f203700280b3e49981d8920df19ba76ab622e6d7719b3fbbfc35"
+content-hash = "02169eb68ebf3055da2c84d4bff718edf651f4b70931da3832ff2d4e5689e2fa"
diff --git a/pyproject.toml b/pyproject.toml
index effd5daf2..41059bae9 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "zndraw"
-version = "0.5.5"
+version = "0.5.6"
 description = "Display and Edit Molecular Structures and Trajectories in the Browser."
 authors = ["zincwarecode <zincwarecode@gmail.com>"]
 license = "License :: OSI Approved :: Eclipse Public License 2.0 (EPL-2.0)"
@@ -39,7 +39,7 @@ mdanalysis = {version = "^2"}
 tidynamics = {version = "^1"}
 rdkit2ase = {version = "^0.1"}
 zntrack = {version = "^0.8"}
-znh5md = {version = "^0.3"}
+znh5md = {version = "^0.4"}
 
 
 
diff --git a/zndraw/analyse/__init__.py b/zndraw/analyse/__init__.py
index a04b02e16..e8c94b546 100644
--- a/zndraw/analyse/__init__.py
+++ b/zndraw/analyse/__init__.py
@@ -10,6 +10,7 @@
 from pydantic import Field
 
 from zndraw.base import Extension
+from zndraw.utils import update_figure_layout
 
 try:
     from zndraw.analyse import mda  # noqa: F401
@@ -62,6 +63,7 @@ def run(self, vis):
         fig.update_traces(
             customdata=np.stack([meta_step], axis=-1),
         )
+        update_figure_layout(fig)
 
         vis.figures.update({"DihedralAngle": fig})
 
@@ -113,6 +115,7 @@ def run(self, vis):
         fig.update_traces(
             customdata=np.stack([meta_step], axis=-1),
         )
+        update_figure_layout(fig)
 
         vis.figures.update({"Distance": fig})
 
@@ -177,6 +180,7 @@ def run(self, vis):
         fig.update_traces(
             customdata=np.stack([meta_step], axis=-1),
         )
+        update_figure_layout(fig)
 
         vis.figures.update({"Properties2D": fig})
 
@@ -202,6 +206,7 @@ def model_json_schema_from_atoms(cls, atoms: ase.Atoms) -> dict:
 
     def run(self, vis):
         atoms = vis.atoms
+        step = vis.step
         x_data = _get_data_from_frames(self.x_data, [atoms])
         y_data = _get_data_from_frames(self.y_data, [atoms])
 
@@ -226,7 +231,14 @@ def run(self, vis):
         fig = px.scatter(df, x=self.x_data, y=self.y_data, render_mode="svg")
         fig.update_traces(customdata=np.stack([meta_step, meta_idx], axis=-1))
 
-        vis.figures.update({"ForceCorrelation": fig})
+        fig.update_layout(
+            title=f"Force Correlation for step {step}",
+            xaxis_title=self.x_data,
+            yaxis_title=self.y_data,
+        )
+        update_figure_layout(fig)
+
+        vis.figures.update({f"ForceCorrelation-{step}": fig})
 
 
 class Properties1D(AnaylsisMethod):
@@ -295,6 +307,7 @@ def run(self, vis):
         fig.update_traces(
             customdata=np.stack([meta_step], axis=-1),
         )
+        update_figure_layout(fig)
 
         vis.figures.update({"Properties1D": fig})
 
diff --git a/zndraw/utils.py b/zndraw/utils.py
index ff6c4b7ae..122fc7ce5 100644
--- a/zndraw/utils.py
+++ b/zndraw/utils.py
@@ -237,3 +237,17 @@ def load_plots_to_dict(
             raise ValueError("The plots must be a dict, list or Figure")
 
     return data
+
+
+def update_figure_layout(fig: go.Figure) -> None:
+    fig.update_layout(
+        plot_bgcolor="rgba(64, 128, 230, 0.05)",  # Neutral light background tint
+        paper_bgcolor="rgba(255, 255, 255, 0)",
+        font_color="rgb(64, 128, 230, 0.75)",  # Dark gray text for improved contrast
+    )
+    fig.update_xaxes(
+        showgrid=True, gridwidth=1, gridcolor="rgba(120, 120, 120, 0.3)", zeroline=False
+    )
+    fig.update_yaxes(
+        showgrid=True, gridwidth=1, gridcolor="rgba(120, 120, 120, 0.3)", zeroline=False
+    )