From 4c59fd606f76e775e813439ea4205caf63291d65 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 13:43:14 +0200
Subject: [PATCH 01/24] Skip sites check because it cannot be None

---
 src/gemdat/path.py | 7 -------
 1 file changed, 7 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 4cc8a344..0b099ece 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -52,9 +52,6 @@ def wrap(self, dims: tuple[int, int, int]):
         F: np.ndarray
             Grid in which the path sites will be wrapped
         """
-        if self.sites is None:
-            raise ValueError('Voxel coordinates of the path are required.')
-
         X, Y, Z = dims
         self.sites = [(x % X, y % Y, z % Z) for x, y, z in self.sites]
 
@@ -102,15 +99,11 @@ def path_over_structure(
     @property
     def start_site(self) -> tuple[int, int, int]:
         """Return first site."""
-        if self.sites is None:
-            raise ValueError('Voxel coordinates of the path are required.')
         return self.sites[0]
 
     @property
     def stop_site(self) -> tuple[int, int, int]:
         """Return stop site."""
-        if self.sites is None:
-            raise ValueError('Voxel coordinates of the path are required.')
         return self.sites[-1]
 
 

From 40fb2539f20e56532024a464c3ab1676fd1665ac Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 14:35:53 +0200
Subject: [PATCH 02/24] Match volume with Path

vasp_full_path is calculated from vasp_path_vol, whereas the test is
performed using vasp_full_path. There is a mismatch in the resolution
between the two Volumes. This seems like a bug in the tests. I simplify
the code to use a single volume instead.
---
 .../baseline_images/plot_test/path_energy.png | Bin 32850 -> 33744 bytes
 tests/integration/conftest.py                 |   9 +------
 tests/integration/path_test.py                |  24 +++++++++---------
 tests/integration/plot_test.py                |   6 ++---
 4 files changed, 16 insertions(+), 23 deletions(-)

diff --git a/tests/integration/baseline_images/plot_test/path_energy.png b/tests/integration/baseline_images/plot_test/path_energy.png
index 771a8af8c5cc2e787a43cfcfd4017704d1899c26..08494d4b0903128eeede8249277b8adee3188537 100644
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diff --git a/tests/integration/conftest.py b/tests/integration/conftest.py
index bc621138..2a74c89f 100644
--- a/tests/integration/conftest.py
+++ b/tests/integration/conftest.py
@@ -101,13 +101,6 @@ def vasp_shape_data(vasp_traj):
     return shapes
 
 
-@pytest.fixture(scope='module')
-def vasp_full_vol(vasp_full_traj):
-    trajectory = vasp_full_traj
-    diff_trajectory = trajectory.filter('Li')
-    return trajectory_to_volume(trajectory=diff_trajectory, resolution=0.3)
-
-
 @pytest.fixture(scope='module')
 def vasp_path_vol(vasp_full_traj):
     trajectory = vasp_full_traj
@@ -116,7 +109,7 @@ def vasp_path_vol(vasp_full_traj):
 
 
 @pytest.fixture(scope='module')
-def vasp_full_path(vasp_path_vol):
+def vasp_path(vasp_path_vol):
     peaks = vasp_path_vol.find_peaks()
     F = vasp_path_vol.get_free_energy(temperature=650.0)
     path = find_best_perc_path(F,
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index 32105dd9..349aed5a 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -10,8 +10,8 @@
 
 
 @pytest.vaspxml_available  # type: ignore
-def test_fractional_coordinates(vasp_path_vol, vasp_full_path):
-    frac_sites = vasp_path_vol.voxel_to_frac_coords(vasp_full_path.sites)
+def test_fractional_coordinates(vasp_path_vol, vasp_path):
+    frac_sites = vasp_path_vol.voxel_to_frac_coords(vasp_path.sites)
 
     assert isclose(frac_sites[-1][0], 0.4107142857142857)
     assert isclose(frac_sites[19][1], 0.6785714285714286)
@@ -39,25 +39,25 @@ def test_optimal_path(vasp_F_graph, start, stop, method, expected):
 
 
 @pytest.vaspxml_available  # type: ignore
-def test_find_best_perc_path(vasp_full_path):
-    assert isclose(vasp_full_path.total_energy, 11.488013690080908)
-    assert vasp_full_path.start_site == (11, 9, 6)
+def test_find_best_perc_path(vasp_path):
+    assert isclose(vasp_path.total_energy, 11.488013690080908)
+    assert vasp_path.start_site == (11, 9, 6)
 
 
 @pytest.vaspxml_available  # type: ignore
-def test_nearest_structure_reference(vasp_full_vol, vasp_full_path):
+def test_nearest_structure_reference(vasp_path_vol, vasp_path):
     structure = load_known_material('argyrodite')
 
-    nearest_structure_label, nearest_structure_coord = vasp_full_path.path_over_structure(
-        structure, vasp_full_vol)
+    nearest_structure_label, nearest_structure_coord = vasp_path.path_over_structure(
+        structure, vasp_path_vol)
 
     assert nearest_structure_label[0] == '48h'
     assert nearest_structure_label[10] == '48h'
 
-    assert isclose(nearest_structure_coord[0][0], 0.2381760000000003)
-    assert isclose(nearest_structure_coord[0][1], 1.8160919999999998)
-    assert isclose(nearest_structure_coord[20][2], 3.145908)
-    assert isclose(nearest_structure_coord[-1][-1], 1.816092)
+    assert isclose(nearest_structure_coord[0][0], 3.145908)
+    assert isclose(nearest_structure_coord[0][1], 8.107908)
+    assert isclose(nearest_structure_coord[20][2], 5.200176)
+    assert isclose(nearest_structure_coord[-1][-1], 5.200176)
 
 
 @pytest.vaspxml_available  # type: ignore
diff --git a/tests/integration/plot_test.py b/tests/integration/plot_test.py
index 272cad7d..27c8dfb5 100644
--- a/tests/integration/plot_test.py
+++ b/tests/integration/plot_test.py
@@ -81,10 +81,10 @@ def test_msd_per_element(vasp_traj):
 
 
 @image_comparison2(baseline_images=['path_energy'])
-def test_path_energy(vasp_full_vol, vasp_full_path):
+def test_path_energy(vasp_path_vol, vasp_path):
     structure = load_known_material('argyrodite')
-    plots.energy_along_path(paths=vasp_full_path,
-                            volume=vasp_full_vol,
+    plots.energy_along_path(paths=vasp_path,
+                            volume=vasp_path_vol,
                             structure=structure)
 
 

From 34c514ccf422ae0cee56e9174805adde07530a86 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 14:58:34 +0200
Subject: [PATCH 03/24] Refactor Pathway

---
 src/gemdat/path.py                    | 56 ++++++++++++++++++++-------
 src/gemdat/plots/matplotlib/_paths.py |  2 +-
 tests/integration/path_test.py        |  6 ++-
 3 files changed, 46 insertions(+), 18 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 0b099ece..1c81b25c 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -25,16 +25,21 @@ class Pathway:
         List of voxel coordinates of the sites defining the path
     energy: list[float]
         List of the energy along the path
+    dims: [int, int, int] | None
+        Voxel dimensions of bounding box. If set (usually to `Volume.dims`),
+        enable some site transformations.
     """
 
     sites: list[tuple[int, int, int]]
     energy: list[float]
+    dims: tuple[int, int, int] | None = None
 
     def __repr__(self):
         s = (
             f'Path: {self.start_site} -> {self.stop_site}',
             f'Steps: {len(self.sites)}',
             f'Total energy: {self.total_energy:.3f} eV',
+            f'Dimensions: {self.dims}',
         )
 
         return '\n'.join(s)
@@ -44,21 +49,43 @@ def total_energy(self):
         """Return total energy for path."""
         return sum(self.energy)
 
-    def wrap(self, dims: tuple[int, int, int]):
-        """Wrap path in periodic boundary conditions in-place.
+    def wrapped_sites(self) -> list[tuple[int, int, int]]:
+        """Wrap sites to bounding box.
+
+        Returns
+        -------
+        np.ndarray
+            Voxel coordinates wrapped to bounding box.
+        """
+        if not self.dims:
+            raise AttributeError(
+                f'Dimensions are needed for this method {self.dims=}')
+        xdim, xdim, xdim = self.dims
+        return [(x % xdim, y % xdim, z % xdim) for x, y, z in self.sites]
+
+    def frac_sites(self, wrapped: bool = False) -> np.ndarray:
+        """Return fractional sites.
 
         Parameters
         ----------
-        F: np.ndarray
-            Grid in which the path sites will be wrapped
+        wrapped : bool
+            If True, wrap coordinates to bounding box using
+            `.wrapped_sites()`.
+
+        Returns
+        -------
+        np.ndarray
+            Fractional coordinates for sites
         """
-        X, Y, Z = dims
-        self.sites = [(x % X, y % Y, z % Z) for x, y, z in self.sites]
+        if not self.dims:
+            raise AttributeError(
+                f'Dimensions are needed for this method {self.dims=}')
+        sites = self.wrapped_sites() if wrapped else self.sites
+        return (np.array(sites) + 0.5) / np.array(self.dims)
 
     def path_over_structure(
         self,
         structure: Structure,
-        volume: Volume,
     ) -> tuple[list[str], list[np.ndarray]]:
         """Find the nearest site of the structure to the path sites.
 
@@ -66,8 +93,6 @@ def path_over_structure(
         ----------
         structure : Structure
             Reference structure
-        volume : Volume
-            Volume object that contains the information about the nearest sites of the structure
 
         Returns
         -------
@@ -76,7 +101,8 @@ def path_over_structure(
         nearest_structure_coord: list[np.ndarray]
             List of cartesian coordinates of the closest site of the reference structure
         """
-        frac_sites = volume.voxel_to_frac_coords(np.array(self.sites))
+        frac_sites = np.array(self.frac_sites(wrapped=True))
+
         nearest_structure_tree, nearest_structure_map = nearest_structure_reference(
             structure)
 
@@ -94,6 +120,8 @@ def path_over_structure(
             for index in nearest_structure_indices
         ]
 
+        # TODO: Return as dict?
+
         return nearest_structure_label, nearest_structure_coord
 
     @property
@@ -420,8 +448,6 @@ def find_best_perc_path(F: Volume,
     best_percolating_path: Pathway
         Optimal path that percolates the graph in the specified directions
     """
-    xyz_real = F.dims
-
     # Find percolation using virtual images along the required dimensions
     if not any([percolate_x, percolate_y, percolate_z]):
         raise ValueError('percolation is not defined')
@@ -438,7 +464,7 @@ def find_best_perc_path(F: Volume,
     # reaching the percolating image
     image = tuple(
         x * px
-        for x, px in zip(xyz_real, (percolate_x, percolate_y, percolate_z)))
+        for x, px in zip(F.dims, (percolate_x, percolate_y, percolate_z)))
 
     # Find the lowest cost path that percolates along the x dimension
     best_cost = float('inf')
@@ -466,7 +492,7 @@ def find_best_perc_path(F: Volume,
             best_path = path
 
     if best_path:
-        # Before returning, wrap the path in the original volume
-        best_path.wrap(F.dims)
+        # Before returning, set dimensions of original volume
+        best_path.dims = F.dims
 
     return best_path
diff --git a/src/gemdat/plots/matplotlib/_paths.py b/src/gemdat/plots/matplotlib/_paths.py
index 903e1b11..acf00b1c 100644
--- a/src/gemdat/plots/matplotlib/_paths.py
+++ b/src/gemdat/plots/matplotlib/_paths.py
@@ -46,7 +46,7 @@ def energy_along_path(
     ax.set(ylabel='Free energy [eV]')
 
     nearest_structure_label, nearest_structure_coord = path.path_over_structure(
-        structure, volume)
+        structure)
 
     # Create costum labels for the x axis to avoid consecutive repetitions
     site_xlabel = []
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index 349aed5a..22e69c35 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -11,7 +11,7 @@
 
 @pytest.vaspxml_available  # type: ignore
 def test_fractional_coordinates(vasp_path_vol, vasp_path):
-    frac_sites = vasp_path_vol.voxel_to_frac_coords(vasp_path.sites)
+    frac_sites = vasp_path.frac_sites(wrapped=True)
 
     assert isclose(frac_sites[-1][0], 0.4107142857142857)
     assert isclose(frac_sites[19][1], 0.6785714285714286)
@@ -48,8 +48,10 @@ def test_find_best_perc_path(vasp_path):
 def test_nearest_structure_reference(vasp_path_vol, vasp_path):
     structure = load_known_material('argyrodite')
 
+    assert vasp_path_vol.dims == vasp_path.dims
+
     nearest_structure_label, nearest_structure_coord = vasp_path.path_over_structure(
-        structure, vasp_path_vol)
+        structure)
 
     assert nearest_structure_label[0] == '48h'
     assert nearest_structure_label[10] == '48h'

From 061365acc772f02dd6156a89afb5aebb5d3bcae4 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 15:23:33 +0200
Subject: [PATCH 04/24] Add method to calculate path length

---
 src/gemdat/path.py             | 26 +++++++++++++++++++++++++-
 tests/integration/path_test.py |  8 ++++++++
 2 files changed, 33 insertions(+), 1 deletion(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 1c81b25c..b5a744fe 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -4,16 +4,21 @@
 from __future__ import annotations
 
 from dataclasses import dataclass
-from typing import Literal
+from itertools import pairwise
+from typing import TYPE_CHECKING, Literal
 
 import networkx as nx
 import numpy as np
 from pymatgen.core import Structure
+from pymatgen.core.units import FloatWithUnit
 
 from gemdat.volume import Volume
 
 from .utils import nearest_structure_reference
 
+if TYPE_CHECKING:
+    from pymatgen.core import Lattice
+
 
 @dataclass
 class Pathway:
@@ -49,6 +54,25 @@ def total_energy(self):
         """Return total energy for path."""
         return sum(self.energy)
 
+    def total_length(self, lattice: Lattice) -> FloatWithUnit:
+        """Return total length of pathway in Ångstrom.
+
+        Parameters
+        ----------
+        lattice : Lattice
+            Lattice parameters
+
+        Returns
+        -------
+        length : FloatWithUnit
+            Total distance in Ångstrom
+        """
+        length = 0
+        for a, b in pairwise(self.frac_sites()):
+            dist, _ = lattice.get_distance_and_image(a, b)
+            length += dist
+        return FloatWithUnit(length, 'ang')
+
     def wrapped_sites(self) -> list[tuple[int, int, int]]:
         """Wrap sites to bounding box.
 
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index 22e69c35..3db92584 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -44,6 +44,14 @@ def test_find_best_perc_path(vasp_path):
     assert vasp_path.start_site == (11, 9, 6)
 
 
+@pytest.vaspxml_available  # type: ignore
+def test_path_length(vasp_path_vol, vasp_path):
+    structure = load_known_material('argyrodite')
+    length = vasp_path.total_length(structure.lattice)
+    assert length == 20.10367043479136
+    assert str(length.unit) == 'ang'
+
+
 @pytest.vaspxml_available  # type: ignore
 def test_nearest_structure_reference(vasp_path_vol, vasp_path):
     structure = load_known_material('argyrodite')

From bb028c32fab6ed6b1d99fa4a33529f55e7bd3b98 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 15:43:41 +0200
Subject: [PATCH 05/24] Return PeriodicSite from path_over_structure

---
 src/gemdat/path.py             | 23 +++++++----------------
 tests/integration/path_test.py | 16 ++++++++--------
 2 files changed, 15 insertions(+), 24 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index b5a744fe..d1521799 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -17,7 +17,7 @@
 from .utils import nearest_structure_reference
 
 if TYPE_CHECKING:
-    from pymatgen.core import Lattice
+    from pymatgen.core import Lattice, PeriodicSite
 
 
 @dataclass
@@ -110,7 +110,7 @@ def frac_sites(self, wrapped: bool = False) -> np.ndarray:
     def path_over_structure(
         self,
         structure: Structure,
-    ) -> tuple[list[str], list[np.ndarray]]:
+    ) -> list[PeriodicSite]:
         """Find the nearest site of the structure to the path sites.
 
         Parameters
@@ -120,10 +120,8 @@ def path_over_structure(
 
         Returns
         -------
-        nearest_structure_label: list[str]
-            List of the label of the closest site of the reference structure
-        nearest_structure_coord: list[np.ndarray]
-            List of cartesian coordinates of the closest site of the reference structure
+        nearest_sites: list[PeriodicSite]
+            List closest sites of the reference structure
         """
         frac_sites = np.array(self.frac_sites(wrapped=True))
 
@@ -135,18 +133,11 @@ def path_over_structure(
             nearest_structure_tree.query(site)[1] for site in frac_sites
         ]
         # and use it to get its label and coordinates
-        nearest_structure_label = [
-            structure.labels[nearest_structure_map[index]]
+        nearest_sites = [
+            structure[nearest_structure_map[index]]
             for index in nearest_structure_indices
         ]
-        nearest_structure_coord = [
-            structure.cart_coords[nearest_structure_map[index]]
-            for index in nearest_structure_indices
-        ]
-
-        # TODO: Return as dict?
-
-        return nearest_structure_label, nearest_structure_coord
+        return nearest_sites
 
     @property
     def start_site(self) -> tuple[int, int, int]:
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index 3db92584..b9238ec5 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -58,16 +58,16 @@ def test_nearest_structure_reference(vasp_path_vol, vasp_path):
 
     assert vasp_path_vol.dims == vasp_path.dims
 
-    nearest_structure_label, nearest_structure_coord = vasp_path.path_over_structure(
-        structure)
+    nearest_sites = vasp_path.path_over_structure(structure)
 
-    assert nearest_structure_label[0] == '48h'
-    assert nearest_structure_label[10] == '48h'
+    assert all(s.label == '48h' for s in nearest_sites)
 
-    assert isclose(nearest_structure_coord[0][0], 3.145908)
-    assert isclose(nearest_structure_coord[0][1], 8.107908)
-    assert isclose(nearest_structure_coord[20][2], 5.200176)
-    assert isclose(nearest_structure_coord[-1][-1], 5.200176)
+    np.testing.assert_allclose(nearest_sites[0].coords,
+                               [3.145908, 8.107908, 5.200176])
+    np.testing.assert_allclose(nearest_sites[20].coords,
+                               [1.816092, 6.778092, 5.200176])
+    np.testing.assert_allclose(nearest_sites[-1].coords,
+                               [3.145908, 8.107908, 5.200176])
 
 
 @pytest.vaspxml_available  # type: ignore

From d1faa1e4d34e7e60b0e39df1d436a5556109ce10 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 15:45:30 +0200
Subject: [PATCH 06/24] Use np.testing.assert_allclose

---
 tests/integration/path_test.py | 14 ++++++--------
 tests/rotations_test.py        | 10 +++++-----
 2 files changed, 11 insertions(+), 13 deletions(-)

diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index b9238ec5..39be8df2 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -4,6 +4,7 @@
 
 import numpy as np
 import pytest
+from numpy.testing import assert_allclose
 
 from gemdat.io import load_known_material
 from gemdat.path import multiple_paths, optimal_path
@@ -58,16 +59,13 @@ def test_nearest_structure_reference(vasp_path_vol, vasp_path):
 
     assert vasp_path_vol.dims == vasp_path.dims
 
-    nearest_sites = vasp_path.path_over_structure(structure)
+    nearest = vasp_path.path_over_structure(structure)
 
-    assert all(s.label == '48h' for s in nearest_sites)
+    assert all(s.label == '48h' for s in nearest)
 
-    np.testing.assert_allclose(nearest_sites[0].coords,
-                               [3.145908, 8.107908, 5.200176])
-    np.testing.assert_allclose(nearest_sites[20].coords,
-                               [1.816092, 6.778092, 5.200176])
-    np.testing.assert_allclose(nearest_sites[-1].coords,
-                               [3.145908, 8.107908, 5.200176])
+    assert_allclose(nearest[0].coords, [3.145908, 8.107908, 5.200176])
+    assert_allclose(nearest[20].coords, [1.816092, 6.778092, 5.200176])
+    assert_allclose(nearest[-1].coords, [3.145908, 8.107908, 5.200176])
 
 
 @pytest.vaspxml_available  # type: ignore
diff --git a/tests/rotations_test.py b/tests/rotations_test.py
index 6de6de6c..4a72c1c5 100644
--- a/tests/rotations_test.py
+++ b/tests/rotations_test.py
@@ -3,6 +3,7 @@
 from math import isclose
 
 import numpy as np
+from numpy.testing import assert_allclose
 from pymatgen.core import Species
 
 from gemdat.rotations import (
@@ -32,8 +33,8 @@ def test_normalize(trajectory):
                                 in_vectors=np.array([[1, 2, 2], [2, 2, 1]],
                                                     dtype=float))
     ret = orientations.normalize()
-    assert np.allclose(
-        ret.vectors, np.array([[1 / 3, 2 / 3, 2 / 3], [2 / 3, 2 / 3, 1 / 3]]))
+    assert_allclose(ret.vectors,
+                    np.array([[1 / 3, 2 / 3, 2 / 3], [2 / 3, 2 / 3, 1 / 3]]))
 
 
 def test_conventional(trajectory):
@@ -46,8 +47,7 @@ def test_conventional(trajectory):
                                     dtype=float))
     matrix = np.eye(3) * [1, 2, 3]
     ret = orientations.transform(matrix=matrix)
-    assert np.allclose(ret.vectors, np.array([[1, 0, 0], [0, 2, 0], [0, 0,
-                                                                     3]]))
+    assert_allclose(ret.vectors, np.array([[1, 0, 0], [0, 2, 0], [0, 0, 3]]))
 
 
 def test_symmetrize(trajectory):
@@ -59,7 +59,7 @@ def test_symmetrize(trajectory):
                                                     dtype=float))
     sym_ops = np.array([[0, -1, 0], [1, 0, 0], [0, 0, -1]])
     ret = orientations.symmetrize(sym_ops=sym_ops)
-    assert np.allclose(
+    assert_allclose(
         ret.vectors,
         np.array([[[0., 1., 0.], [-1., 0., 0.], [0., 0., -1.]],
                   [[0., 1., 0.], [-1., 0., 0.], [0., 0., -1.]]]))

From 6ada1a2702a9455cf654c79c37833a0acdb33a8e Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 16:22:57 +0200
Subject: [PATCH 07/24] Fix bug

---
 src/gemdat/path.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index d1521799..f24e90d9 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -84,7 +84,7 @@ def wrapped_sites(self) -> list[tuple[int, int, int]]:
         if not self.dims:
             raise AttributeError(
                 f'Dimensions are needed for this method {self.dims=}')
-        xdim, xdim, xdim = self.dims
+        xdim, ydim, zdim = self.dims
         return [(x % xdim, y % xdim, z % xdim) for x, y, z in self.sites]
 
     def frac_sites(self, wrapped: bool = False) -> np.ndarray:

From 8c8316b6fcdc269259e7b173a69355eba6581fd8 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 16:25:54 +0200
Subject: [PATCH 08/24] Update plot to work with PeriodicSites

---
 src/gemdat/plots/matplotlib/_paths.py | 31 +++++++++++++--------------
 tests/integration/plot_test.py        |  4 +---
 2 files changed, 16 insertions(+), 19 deletions(-)

diff --git a/src/gemdat/plots/matplotlib/_paths.py b/src/gemdat/plots/matplotlib/_paths.py
index acf00b1c..baae932e 100644
--- a/src/gemdat/plots/matplotlib/_paths.py
+++ b/src/gemdat/plots/matplotlib/_paths.py
@@ -4,14 +4,12 @@
 from pymatgen.core import Structure
 
 from gemdat.path import Pathway
-from gemdat.volume import Volume
 
 
 def energy_along_path(
     *,
     paths: Pathway | list[Pathway],
     structure: Structure,
-    volume: Volume,
 ) -> plt.Figure:
     """Plot energy along specified path.
 
@@ -21,8 +19,6 @@ def energy_along_path(
         Pathway object containing the energy along the path, or list of Pathways
     structure : Structure
         Structure object to get the site information
-    volume : Volume
-        Volume object to get the site information
 
     Returns
     -------
@@ -35,41 +31,43 @@ def energy_along_path(
     else:
         path = paths
 
-    if path.energy is None:
-        raise ValueError('Pathway does not contain energy data')
-    if path.sites is None:
-        raise ValueError('Pathway does not contain site data')
-
     fig, ax = plt.subplots(figsize=(8, 4))
 
     ax.plot(path.energy, marker='o', color='r', label='Optimal path')
     ax.set(ylabel='Free energy [eV]')
 
-    nearest_structure_label, nearest_structure_coord = path.path_over_structure(
-        structure)
+    nearest_sites = path.path_over_structure(structure)
 
     # Create costum labels for the x axis to avoid consecutive repetitions
     site_xlabel = []
     sitecoord_xlabel = []
-    for i in range(len(path.sites)):
-        coord = nearest_structure_coord[i]
+
+    prev = nearest_sites[0]
+    for i, site in enumerate(nearest_sites):
         # only non repeated labels will get an entry
-        if (coord != nearest_structure_coord[i - 1]).any() or i == 0:
-            sitecoord_xlabel.append(', '.join([f'{val:.1f}' for val in coord]))
-            site_xlabel.append(f'{nearest_structure_label[i]}')
+        if (site.coords != prev.coords).any() or i == 0:
+            sitecoord_xlabel.append(', '.join(f'{val:.1f}'
+                                              for val in site.coords))
+            site_xlabel.append(site.label)
         else:
             sitecoord_xlabel.append('')
             site_xlabel.append('')
+
+        prev = site
+
     non_empty_ticks = [
         i for i, label in enumerate(sitecoord_xlabel) if label != ''
     ]
+
     extra_ticks = non_empty_ticks.copy()
     extra_ticks.append(ax.get_xlim()[1])
     centered_ticks = [(extra_ticks[i] + extra_ticks[i + 1]) / 2
                       for i in range(len(extra_ticks) - 1)]
+
     ax.set_xticks(centered_ticks)
     ax.set_xticklabels([sitecoord_xlabel[i] for i in non_empty_ticks],
                        rotation=45)
+
     # Change background color alternatively for different sites
     for i in range(0, len(non_empty_ticks), 2):
         if i + 1 < len(non_empty_ticks):
@@ -82,6 +80,7 @@ def energy_along_path(
                        max(non_empty_ticks),
                        facecolor='lightgray',
                        edgecolor='none')
+
     # and add on top the site labels
     ax_up = ax.twiny()
     ax_up.set_xlim(ax.get_xlim())
diff --git a/tests/integration/plot_test.py b/tests/integration/plot_test.py
index 27c8dfb5..af78e535 100644
--- a/tests/integration/plot_test.py
+++ b/tests/integration/plot_test.py
@@ -83,9 +83,7 @@ def test_msd_per_element(vasp_traj):
 @image_comparison2(baseline_images=['path_energy'])
 def test_path_energy(vasp_path_vol, vasp_path):
     structure = load_known_material('argyrodite')
-    plots.energy_along_path(paths=vasp_path,
-                            volume=vasp_path_vol,
-                            structure=structure)
+    plots.energy_along_path(paths=vasp_path, structure=structure)
 
 
 @image_comparison2(baseline_images=['rectilinear'])

From d0073f05e1a07c9f555ef0ce581ea362af6289b4 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 15 Apr 2024 16:34:13 +0200
Subject: [PATCH 09/24] Add shortcuts to path plots as methods

---
 src/gemdat/path.py                    | 10 ++++++++++
 src/gemdat/plots/matplotlib/_paths.py | 23 ++++++++---------------
 tests/integration/plot_test.py        |  4 ++--
 3 files changed, 20 insertions(+), 17 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index f24e90d9..00a5b307 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -149,6 +149,16 @@ def stop_site(self) -> tuple[int, int, int]:
         """Return stop site."""
         return self.sites[-1]
 
+    def plot_energy_along_path(self, **kwargs):
+        """See [gemdat.plots.energy_along_path][] for more info."""
+        from gemdat import plots
+        return plots.energy_along_path(path=self, **kwargs)
+
+    def plot_path_on_grid(self, **kwargs):
+        """See [gemdat.plots.path_on_grid][] for more info."""
+        from gemdat import plots
+        return plots.path_on_grid(path=self, **kwargs)
+
 
 def free_energy_graph(F: np.ndarray | Volume,
                       max_energy_threshold: float = 1e20,
diff --git a/src/gemdat/plots/matplotlib/_paths.py b/src/gemdat/plots/matplotlib/_paths.py
index baae932e..911e69e7 100644
--- a/src/gemdat/plots/matplotlib/_paths.py
+++ b/src/gemdat/plots/matplotlib/_paths.py
@@ -7,29 +7,27 @@
 
 
 def energy_along_path(
+    path: Pathway,
     *,
-    paths: Pathway | list[Pathway],
     structure: Structure,
+    other_paths: list[Pathway] | None = None,
 ) -> plt.Figure:
     """Plot energy along specified path.
 
     Parameters
     ----------
-    paths : Pathway | list[Pathway]
+    path : Pathway | list[Pathway]
         Pathway object containing the energy along the path, or list of Pathways
     structure : Structure
         Structure object to get the site information
+    other_paths : Pathway | list[Pathway]
+        Optional list of alternative paths to plot
 
     Returns
     -------
     fig : matplotlib.figure.Figure
         Output figure
     """
-    # The first Pathway in paths is assumed to be the optimal one
-    if isinstance(paths, list):
-        path = paths[0]
-    else:
-        path = paths
 
     fig, ax = plt.subplots(figsize=(8, 4))
 
@@ -90,8 +88,8 @@ def energy_along_path(
     ax_up.get_yaxis().set_visible(False)
 
     # If available, plot the other pathways
-    if isinstance(paths, list):
-        for idx, path in enumerate(paths[1:]):
+    if other_paths:
+        for idx, path in enumerate(other_paths):
             if path.energy is None:
                 raise ValueError('Pathway does not contain energy data')
             ax.plot(range(len(path.energy)),
@@ -102,7 +100,7 @@ def energy_along_path(
     return fig
 
 
-def path_on_grid(*, path: Pathway) -> plt.Figure:
+def path_on_grid(path: Pathway) -> plt.Figure:
     """Plot the 3d coordinates of the points that define a path.
 
     Parameters
@@ -115,11 +113,6 @@ def path_on_grid(*, path: Pathway) -> plt.Figure:
     fig : matplotlib.figure.Figure
         Output figure
     """
-    if path.energy is None:
-        raise ValueError('Pathway does not contain energy data')
-    if path.sites is None:
-        raise ValueError('Pathway does not contain site data')
-
     # Create a colormap to visualize the path
     colormap = plt.get_cmap()
     normalize = plt.Normalize(0, len(path.energy))
diff --git a/tests/integration/plot_test.py b/tests/integration/plot_test.py
index af78e535..07ea09dd 100644
--- a/tests/integration/plot_test.py
+++ b/tests/integration/plot_test.py
@@ -81,9 +81,9 @@ def test_msd_per_element(vasp_traj):
 
 
 @image_comparison2(baseline_images=['path_energy'])
-def test_path_energy(vasp_path_vol, vasp_path):
+def test_path_energy(vasp_path):
     structure = load_known_material('argyrodite')
-    plots.energy_along_path(paths=vasp_path, structure=structure)
+    plots.energy_along_path(path=vasp_path, structure=structure)
 
 
 @image_comparison2(baseline_images=['rectilinear'])

From 291fae621044410647911d3ee5fc301840d1385b Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 11:29:51 +0200
Subject: [PATCH 10/24] Optimize api for generating Pathways from Volumes

---
 src/gemdat/path.py   |  7 +++--
 src/gemdat/volume.py | 63 ++++++++++++++++++++++++++++++++++++++++++--
 2 files changed, 66 insertions(+), 4 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 00a5b307..1993d885 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -353,9 +353,9 @@ def optimal_path(
     ----------
     F_graph : nx.Graph
         Graph of the free energy
-    start : tuple
+    start : Collection
         Coordinates of the starting point
-    stop: tuple
+    stop: Collection
         Coordinates of the stoping point
     method : str
         Method used to calculate the shortest path. Options are:
@@ -380,6 +380,9 @@ def optimal_path(
     if method in ('dijkstra-exp', 'minmax-energy', 'simple'):
         method = 'dijkstra'
 
+    start = tuple(start)
+    stop = tuple(stop)
+
     optimal_path = nx.shortest_path(F_graph,
                                     source=start,
                                     target=stop,
diff --git a/src/gemdat/volume.py b/src/gemdat/volume.py
index 5b2cb71e..431a5730 100644
--- a/src/gemdat/volume.py
+++ b/src/gemdat/volume.py
@@ -2,7 +2,7 @@
 
 from __future__ import annotations
 
-from dataclasses import dataclass
+from dataclasses import dataclass, field
 from pathlib import Path
 from typing import TYPE_CHECKING, Any, Optional
 
@@ -18,6 +18,7 @@
 from .segmentation import watershed_pbc
 
 if TYPE_CHECKING:
+    import networkx as nx
     from pymatgen.core import Lattice, PeriodicSite
     from skimage.measure._regionprops import RegionProperties
 
@@ -42,11 +43,69 @@ class Volume:
     data: np.ndarray
     lattice: Lattice
     label: str = 'volume'
-    units: Unit | None = None
+    units: Unit = field(default_factory=lambda: Unit(''))
 
     def __post_init__(self):
         self.dims = self.data.shape
 
+    def __repr__(self):
+        units = f' ({self.units})' if self.units else ''
+
+        def to_str(x):
+            return f'{x:>10.6f}'
+
+        abc = ' '.join(to_str(i) for i in self.lattice.abc)
+        angles = ' '.join(to_str(i) for i in self.lattice.angles)
+        pbc = ' '.join(str(p).rjust(10) for p in self.lattice.pbc)
+
+        s = (
+            f'Data: {self.data.shape}',
+            f'Lattice, abc: {abc}',
+            f'      angles: {angles}',
+            f'         pbc: {pbc}',
+            f'Label: {self.label}{units}',
+            f'Dimensions: {self.dims}',
+        )
+        return '\n'.join(s)
+
+    def free_energy_graph(self, **kwargs) -> nx.Graph:
+        """Compute the graph of the free energy for networkx functions.
+
+        See [gemdat.path.free_energy_graph][] for more info.
+        """
+        from .path import free_energy_graph
+        return free_energy_graph(self.data, **kwargs)
+
+    def optimal_path(self, *args, F_graph: nx.Graph | None = None, **kwargs):
+        """Calculate the shortest cost-effective path using the desired method.
+
+        Parameters
+        ----------
+        F_graph : Graph | None
+            Optionally, define your own free energy graph. Otherwise,
+            it will be calculated on the fly using default parameters.
+        **kwargs:
+            These parameters are passed to [gemdat.path.optimal_path][].
+            See [gemdat.path.optimal_path][] for more info.
+
+        Returns
+        -------
+        path : Pathway
+            Voxel coordinates and energy of optimal path from start to stop.
+        """
+        if not self.label == 'free_energy':
+            return TypeError(
+                f'Cannot calculate path for class of type `{self.label}`')
+
+        from .path import optimal_path
+
+        if not F_graph:
+            F_graph = self.free_energy_graph(max_energy_threshold=1e7)
+
+        path = optimal_path(F_graph, *args, **kwargs)
+        path.dims = self.dims
+        return path
+
     def normalized(self) -> np.ndarray:
         """Return normalized data."""
         return self.data / self.data.max()

From 1d41a252f0864ce52c5b9adfc28ed61e3edba4b1 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 11:40:45 +0200
Subject: [PATCH 11/24] Subclass to FreeEnergyVolume

---
 src/gemdat/path.py   | 12 +++----
 src/gemdat/volume.py | 79 +++++++++++++++++++++-----------------------
 2 files changed, 44 insertions(+), 47 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 1993d885..756abf85 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -12,7 +12,7 @@
 from pymatgen.core import Structure
 from pymatgen.core.units import FloatWithUnit
 
-from gemdat.volume import Volume
+from gemdat.volume import FreeEnergyVolume
 
 from .utils import nearest_structure_reference
 
@@ -160,14 +160,14 @@ def plot_path_on_grid(self, **kwargs):
         return plots.path_on_grid(path=self, **kwargs)
 
 
-def free_energy_graph(F: np.ndarray | Volume,
+def free_energy_graph(F: np.ndarray | FreeEnergyVolume,
                       max_energy_threshold: float = 1e20,
                       diagonal: bool = True) -> nx.Graph:
     """Compute the graph of the free energy for networkx functions.
 
     Parameters
     ----------
-    F : np.ndarray | Volume
+    F : np.ndarray | FreeEnergyVolume
         Free energy on the 3d grid
     max_energy_threshold : float, optional
         Maximum energy threshold for the path to be considered valid
@@ -194,7 +194,7 @@ def free_energy_graph(F: np.ndarray | Volume,
 
     G = nx.Graph()
 
-    data = F.data if isinstance(F, Volume) else F
+    data = F.data if isinstance(F, FreeEnergyVolume) else F
 
     for index, Fi in np.ndenumerate(data):
         if 0 <= Fi < max_energy_threshold:
@@ -451,7 +451,7 @@ def _optimal_path_minmax_energy(
     return optimal_path
 
 
-def find_best_perc_path(F: Volume,
+def find_best_perc_path(F: FreeEnergyVolume,
                         peaks: np.ndarray,
                         percolate_x: bool = True,
                         percolate_y: bool = False,
@@ -460,7 +460,7 @@ def find_best_perc_path(F: Volume,
 
     Parameters
     ----------
-    F : Volume
+    F : FreeEnergyVolume
         Energy grid that will be used to calculate the shortest path
     peaks : np.ndarray
         List of the peaks that correspond to high probability regions
diff --git a/src/gemdat/volume.py b/src/gemdat/volume.py
index 431a5730..08c81cfa 100644
--- a/src/gemdat/volume.py
+++ b/src/gemdat/volume.py
@@ -68,44 +68,6 @@ def to_str(x):
         )
         return '\n'.join(s)
 
-    def free_energy_graph(self, **kwargs) -> nx.Graph:
-        """Compute the graph of the free energy for networkx functions.
-
-        See [gemdat.path.free_energy_graph][] for more info.
-        """
-        from .path import free_energy_graph
-        return free_energy_graph(self.data, **kwargs)
-
-    def optimal_path(self, *args, F_graph: nx.Graph | None = None, **kwargs):
-        """Calculate the shortest cost-effective path using the desired method.
-
-        Parameters
-        ----------
-        F_graph : Graph | None
-            Optionally, define your own free energy graph. Otherwise,
-            it will be calculated on the fly using default parameters.
-        **kwargs:
-            These parameters are passed to [gemdat.path.optimal_path][].
-            See [gemdat.path.optimal_path][] for more info.
-
-        Returns
-        -------
-        path : Pathway
-            Voxel coordinates and energy of optimal path from start to stop.
-        """
-        if not self.label == 'free_energy':
-            return TypeError(
-                f'Cannot calculate path for class of type `{self.label}`')
-
-        from .path import optimal_path
-
-        if not F_graph:
-            F_graph = self.free_energy_graph(max_energy_threshold=1e7)
-
-        path = optimal_path(F_graph, *args, **kwargs)
-        path.dims = self.dims
-        return path
-
     def normalized(self) -> np.ndarray:
         """Return normalized data."""
         return self.data / self.data.max()
@@ -404,11 +366,9 @@ def get_free_energy(
         free_energy = -temperature * physical_constants[
             'Boltzmann constant in eV/K'][0] * np.log(prob)
 
-        return Volume(
+        return FreeEnergyVolume(
             data=np.nan_to_num(free_energy),
             lattice=self.lattice,
-            label='free_energy',
-            units=Unit('eV K-1'),
         )
 
     def plot_3d(self, **kwargs):
@@ -417,6 +377,43 @@ def plot_3d(self, **kwargs):
         return plots.plot_3d(volume=self, **kwargs)
 
 
+class FreeEnergyVolume(Volume):
+
+    def free_energy_graph(self, **kwargs) -> nx.Graph:
+        """Compute the graph of the free energy for networkx functions.
+
+        See [gemdat.path.free_energy_graph][] for more info.
+        """
+        from .path import free_energy_graph
+        return free_energy_graph(self.data, **kwargs)
+
+    def optimal_path(self, *args, F_graph: nx.Graph | None = None, **kwargs):
+        """Calculate the shortest cost-effective path using the desired method.
+
+        Parameters
+        ----------
+        F_graph : Graph | None
+            Optionally, define your own free energy graph. Otherwise,
+            it will be calculated on the fly using default parameters.
+        **kwargs:
+            These parameters are passed to [gemdat.path.optimal_path][].
+            See [gemdat.path.optimal_path][] for more info.
+
+        Returns
+        -------
+        path : Pathway
+            Voxel coordinates and energy of optimal path from start to stop.
+        """
+        from .path import optimal_path
+
+        if not F_graph:
+            F_graph = self.free_energy_graph(max_energy_threshold=1e7)
+
+        path = optimal_path(F_graph, *args, **kwargs)
+        path.dims = self.dims
+        return path
+
+
 def trajectory_to_volume(
     trajectory: Trajectory,
     resolution: float = 0.2,

From 68fc29078b2873f16e0ef809026b976bdf93a3e8 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 13:09:25 +0200
Subject: [PATCH 12/24] Remove redundant date.shape

---
 src/gemdat/volume.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/src/gemdat/volume.py b/src/gemdat/volume.py
index 08c81cfa..dbfbc385 100644
--- a/src/gemdat/volume.py
+++ b/src/gemdat/volume.py
@@ -59,12 +59,11 @@ def to_str(x):
         pbc = ' '.join(str(p).rjust(10) for p in self.lattice.pbc)
 
         s = (
-            f'Data: {self.data.shape}',
+            f'Data: {self.dims}',
             f'Lattice, abc: {abc}',
             f'      angles: {angles}',
             f'         pbc: {pbc}',
             f'Label: {self.label}{units}',
-            f'Dimensions: {self.dims}',
         )
         return '\n'.join(s)
 

From e65be6905c821dc75348dd076240bf2051297d4d Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 13:43:41 +0200
Subject: [PATCH 13/24] Add shortcut for multiple/percolating_paths on volume

---
 src/gemdat/path.py                 | 36 ++++++++++++++++++------------
 src/gemdat/plots/plotly/_plot3d.py |  3 ++-
 src/gemdat/volume.py               | 33 +++++++++++++++++++++++++--
 tests/integration/path_test.py     |  2 +-
 4 files changed, 56 insertions(+), 18 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 756abf85..87bb794c 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -3,6 +3,7 @@
 
 from __future__ import annotations
 
+from collections.abc import Collection
 from dataclasses import dataclass
 from itertools import pairwise
 from typing import TYPE_CHECKING, Literal
@@ -278,15 +279,15 @@ def _paths_too_similar(path: list, list_of_paths: list,
 
 
 def multiple_paths(
-    *,
     F_graph: nx.Graph,
-    start: tuple,
-    stop: tuple,
+    *,
+    start: Collection,
+    stop: Collection,
     method: _PATHFINDING_METHODS = 'dijkstra',
     n_paths: int = 3,
     min_diff: float = 0.15,
 ) -> list[Pathway]:
-    """ Calculate the Np shortest paths between two sites on the graph.
+    """Calculate the n_paths shortest paths between two sites on the graph.
     This procedure is based the algorithm by Jin Y. Yen (https://doi.org/10.1287/mnsc.17.11.712)
     and its implementation in NetworkX. Only paths that are different by at least min_diff are considered.
 
@@ -294,9 +295,9 @@ def multiple_paths(
     ----------
     F_graph : nx.Graph
         Graph of the free energy
-    start : tuple
+    start : Collection
         Coordinates of the starting point
-    stop: tuple
+    stop: Collection
         Coordinates of the stopping point
     method : str
         Method used to calculate the shortest path. Options are:
@@ -315,9 +316,11 @@ def multiple_paths(
     list_of_paths: list[Pathway]
         List of the n_paths shortest paths between the start and stop sites
     """
+    start = tuple(start)
+    stop = tuple(stop)
 
     # First compute the optimal path
-    best_path = optimal_path(F_graph, start, stop, method)
+    best_path = optimal_path(F_graph, start=start, stop=stop, method=method)
 
     list_of_paths = [best_path]
 
@@ -343,8 +346,9 @@ def multiple_paths(
 
 def optimal_path(
     F_graph: nx.Graph,
-    start: tuple,
-    stop: tuple,
+    *,
+    start: Collection,
+    stop: Collection,
     method: _PATHFINDING_METHODS = 'dijkstra',
 ) -> Pathway:
     """Calculate the shortest cost-effective path using the desired method.
@@ -390,8 +394,10 @@ def optimal_path(
                                     method=method)
 
     if method == 'minmax-energy':
-        optimal_path = _optimal_path_minmax_energy(F_graph, start, stop,
-                                                   optimal_path)
+        optimal_path = _optimal_path_minmax_energy(F_graph,
+                                                   start=start,
+                                                   stop=stop,
+                                                   optimal_path=optimal_path)
     elif method not in ('dijkstra', 'bellman-ford', 'dijkstra-exp'):
         raise ValueError(f'Unknown method {method}')
 
@@ -402,6 +408,7 @@ def optimal_path(
 
 def _optimal_path_minmax_energy(
     F_graph: nx.Graph,
+    *,
     start: tuple[int, int, int],
     stop: tuple[int, int, int],
     optimal_path: list,
@@ -452,11 +459,12 @@ def _optimal_path_minmax_energy(
 
 
 def find_best_perc_path(F: FreeEnergyVolume,
+                        *,
                         peaks: np.ndarray,
                         percolate_x: bool = True,
                         percolate_y: bool = False,
                         percolate_z: bool = False) -> Pathway | None:
-    """Calculate the best percolating path.
+    """Calculate the optimal percolating path.
 
     Parameters
     ----------
@@ -507,8 +515,8 @@ def find_best_perc_path(F: FreeEnergyVolume,
         try:
             path = optimal_path(
                 F_graph,
-                tuple(start_point),
-                tuple(stop_point),
+                start=start_point,
+                stop=stop_point,
             )
         except nx.NetworkXNoPath:
             continue
diff --git a/src/gemdat/plots/plotly/_plot3d.py b/src/gemdat/plots/plotly/_plot3d.py
index 999a9cb6..6f2b6974 100644
--- a/src/gemdat/plots/plotly/_plot3d.py
+++ b/src/gemdat/plots/plotly/_plot3d.py
@@ -1,5 +1,6 @@
 from __future__ import annotations
 
+from collections.abc import Collection
 from typing import TYPE_CHECKING, Sequence
 
 import numpy as np
@@ -196,7 +197,7 @@ def plot_paths(
     fig : go.Figure
         Plotly figure to add paths too
     """
-    if isinstance(paths, list):
+    if isinstance(paths, Collection):
         optimal_path = paths[0]
     else:
         optimal_path = paths
diff --git a/src/gemdat/volume.py b/src/gemdat/volume.py
index dbfbc385..d45c59ca 100644
--- a/src/gemdat/volume.py
+++ b/src/gemdat/volume.py
@@ -22,6 +22,7 @@
     from pymatgen.core import Lattice, PeriodicSite
     from skimage.measure._regionprops import RegionProperties
 
+    from gemdat.path import Pathway
     from gemdat.trajectory import Trajectory
 
 
@@ -386,7 +387,9 @@ def free_energy_graph(self, **kwargs) -> nx.Graph:
         from .path import free_energy_graph
         return free_energy_graph(self.data, **kwargs)
 
-    def optimal_path(self, *args, F_graph: nx.Graph | None = None, **kwargs):
+    def optimal_path(self,
+                     F_graph: nx.Graph | None = None,
+                     **kwargs) -> Pathway:
         """Calculate the shortest cost-effective path using the desired method.
 
         Parameters
@@ -408,10 +411,36 @@ def optimal_path(self, *args, F_graph: nx.Graph | None = None, **kwargs):
         if not F_graph:
             F_graph = self.free_energy_graph(max_energy_threshold=1e7)
 
-        path = optimal_path(F_graph, *args, **kwargs)
+        path = optimal_path(F_graph, **kwargs)
         path.dims = self.dims
         return path
 
+    def multiple_paths(self,
+                       F_graph: nx.Graph | None = None,
+                       **kwargs) -> list[Pathway]:
+        """Calculate the n_paths shortest paths between two sites on the graph.
+
+        See [gemdat.path.multiple_paths][] for more info.
+        """
+        from .path import multiple_paths
+
+        if not F_graph:
+            F_graph = self.free_energy_graph(max_energy_threshold=1e7)
+
+        paths = multiple_paths(F_graph, **kwargs)
+
+        for path in paths:
+            path.dims = self.dims
+        return paths
+
+    def optimal_percolating_path(self, **kwargs) -> Pathway | None:
+        """Calculate the optimal percolating path.
+
+        See [gemdat.path.find_best_perc_path][] for more info.
+        """
+        from .path import find_best_perc_path
+        return find_best_perc_path(self, **kwargs)
+
 
 def trajectory_to_volume(
     trajectory: Trajectory,
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index 39be8df2..a29b80e0 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -35,7 +35,7 @@ def test_fractional_coordinates(vasp_path_vol, vasp_path):
 @pytest.vaspxml_available  # type: ignore
 @pytest.mark.parametrize('start,stop,method,expected', TEST_DATA)
 def test_optimal_path(vasp_F_graph, start, stop, method, expected):
-    path = optimal_path(vasp_F_graph, start, stop, method)
+    path = optimal_path(vasp_F_graph, start=start, stop=stop, method=method)
     assert isclose(path.total_energy, expected)
 
 

From 334df248d8f5e67bedec1c316b2c45c3bcbc5a22 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 14:30:44 +0200
Subject: [PATCH 14/24] Update function names

---
 src/gemdat/path.py             |  4 ++--
 src/gemdat/volume.py           | 14 +++++++-------
 tests/integration/conftest.py  |  4 ++--
 tests/integration/path_test.py |  8 ++++----
 4 files changed, 15 insertions(+), 15 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index 87bb794c..b0de7e6f 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -278,7 +278,7 @@ def _paths_too_similar(path: list, list_of_paths: list,
     return False
 
 
-def multiple_paths(
+def optimal_n_paths(
     F_graph: nx.Graph,
     *,
     start: Collection,
@@ -458,7 +458,7 @@ def _optimal_path_minmax_energy(
     return optimal_path
 
 
-def find_best_perc_path(F: FreeEnergyVolume,
+def optimal_percolating_path(F: FreeEnergyVolume,
                         *,
                         peaks: np.ndarray,
                         percolate_x: bool = True,
diff --git a/src/gemdat/volume.py b/src/gemdat/volume.py
index d45c59ca..61f977cd 100644
--- a/src/gemdat/volume.py
+++ b/src/gemdat/volume.py
@@ -415,19 +415,19 @@ def optimal_path(self,
         path.dims = self.dims
         return path
 
-    def multiple_paths(self,
+    def optimal_n_paths(self,
                        F_graph: nx.Graph | None = None,
                        **kwargs) -> list[Pathway]:
         """Calculate the n_paths shortest paths between two sites on the graph.
 
-        See [gemdat.path.multiple_paths][] for more info.
+        See [gemdat.path.optimal_n_paths][] for more info.
         """
-        from .path import multiple_paths
+        from .path import optimal_n_paths
 
         if not F_graph:
             F_graph = self.free_energy_graph(max_energy_threshold=1e7)
 
-        paths = multiple_paths(F_graph, **kwargs)
+        paths = optimal_n_paths(F_graph, **kwargs)
 
         for path in paths:
             path.dims = self.dims
@@ -436,10 +436,10 @@ def multiple_paths(self,
     def optimal_percolating_path(self, **kwargs) -> Pathway | None:
         """Calculate the optimal percolating path.
 
-        See [gemdat.path.find_best_perc_path][] for more info.
+        See [gemdat.path.optimal_percolating_path][] for more info.
         """
-        from .path import find_best_perc_path
-        return find_best_perc_path(self, **kwargs)
+        from .path import optimal_percolating_path
+        return optimal_percolating_path(self, **kwargs)
 
 
 def trajectory_to_volume(
diff --git a/tests/integration/conftest.py b/tests/integration/conftest.py
index 2a74c89f..d937f7a2 100644
--- a/tests/integration/conftest.py
+++ b/tests/integration/conftest.py
@@ -6,7 +6,7 @@
 
 from gemdat.io import load_known_material
 from gemdat.jumps import Jumps
-from gemdat.path import find_best_perc_path, free_energy_graph
+from gemdat.path import optimal_percolating_path, free_energy_graph
 from gemdat.rdf import radial_distribution
 from gemdat.rotations import Orientations
 from gemdat.shape import ShapeAnalyzer
@@ -112,7 +112,7 @@ def vasp_path_vol(vasp_full_traj):
 def vasp_path(vasp_path_vol):
     peaks = vasp_path_vol.find_peaks()
     F = vasp_path_vol.get_free_energy(temperature=650.0)
-    path = find_best_perc_path(F,
+    path = optimal_percolating_path(F,
                                peaks=peaks,
                                percolate_x=True,
                                percolate_y=False,
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index a29b80e0..def16eb2 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -7,7 +7,7 @@
 from numpy.testing import assert_allclose
 
 from gemdat.io import load_known_material
-from gemdat.path import multiple_paths, optimal_path
+from gemdat.path import optimal_n_paths, optimal_path
 
 
 @pytest.vaspxml_available  # type: ignore
@@ -40,7 +40,7 @@ def test_optimal_path(vasp_F_graph, start, stop, method, expected):
 
 
 @pytest.vaspxml_available  # type: ignore
-def test_find_best_perc_path(vasp_path):
+def test_optimal_percolating_path(vasp_path):
     assert isclose(vasp_path.total_energy, 11.488013690080908)
     assert vasp_path.start_site == (11, 9, 6)
 
@@ -69,8 +69,8 @@ def test_nearest_structure_reference(vasp_path_vol, vasp_path):
 
 
 @pytest.vaspxml_available  # type: ignore
-def test_multiple_paths(vasp_F_graph):
-    paths = multiple_paths(F_graph=vasp_F_graph,
+def test_optimal_n_paths(vasp_F_graph):
+    paths = optimal_n_paths(F_graph=vasp_F_graph,
                            start=(10, 4, 13),
                            stop=(21, 3, 10),
                            n_paths=3,

From 2c044c4cd4bfca05f85eee2812667cb3a94318e6 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 14:31:16 +0200
Subject: [PATCH 15/24] Simplify percolate argument

---
 src/gemdat/path.py | 27 ++++++++++++++-------------
 1 file changed, 14 insertions(+), 13 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index b0de7e6f..b2383875 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -458,12 +458,12 @@ def _optimal_path_minmax_energy(
     return optimal_path
 
 
-def optimal_percolating_path(F: FreeEnergyVolume,
-                        *,
-                        peaks: np.ndarray,
-                        percolate_x: bool = True,
-                        percolate_y: bool = False,
-                        percolate_z: bool = False) -> Pathway | None:
+def optimal_percolating_path(
+    F: FreeEnergyVolume,
+    *,
+    peaks: np.ndarray,
+    percolate: str,
+) -> Pathway | None:
     """Calculate the optimal percolating path.
 
     Parameters
@@ -472,19 +472,20 @@ def optimal_percolating_path(F: FreeEnergyVolume,
         Energy grid that will be used to calculate the shortest path
     peaks : np.ndarray
         List of the peaks that correspond to high probability regions
-    percolate_x : bool
-        If True, consider paths that percolate along the x dimension
-    percolate_y : bool
-        If True, consider paths that percolate along the y dimension
-    percolate_z : bool
-        If True, consider paths that percolate along the z dimension
+    percolate : str
+        Directions to percolate, e.g. 'x' to consider paths that
+        percolate along the x dimension, 'yz' for the y/z dimension,
+        or any other combinition of 'x', 'y', and 'z'.
 
     Returns
     -------
     best_percolating_path: Pathway
         Optimal path that percolates the graph in the specified directions
     """
-    # Find percolation using virtual images along the required dimensions
+    percolate_x = 'x' in percolate
+    percolate_y = 'y' in percolate
+    percolate_z = 'z' in percolate
+
     if not any([percolate_x, percolate_y, percolate_z]):
         raise ValueError('percolation is not defined')
 

From b5dd84623d24d3f7bf8d87cdd26c65b7af9dd08f Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 14:31:49 +0200
Subject: [PATCH 16/24] Fix plot and get rid of Volume requirement for paths

---
 src/gemdat/plots/plotly/_plot3d.py | 63 ++++++++++++++----------------
 1 file changed, 30 insertions(+), 33 deletions(-)

diff --git a/src/gemdat/plots/plotly/_plot3d.py b/src/gemdat/plots/plotly/_plot3d.py
index 6f2b6974..6ed98365 100644
--- a/src/gemdat/plots/plotly/_plot3d.py
+++ b/src/gemdat/plots/plotly/_plot3d.py
@@ -181,28 +181,29 @@ def plot_volume(
 
 
 def plot_paths(
-    paths: Pathway | list[Pathway],
+    paths: Pathway | Collection[Pathway],
     *,
-    volume: Volume,
+    lattice: Lattice,
     fig: go.Figure,
 ):
     """Ploth paths over free energy.
 
     Arguments
     ---------
-    paths : Pathway | list[Pathway]
+    paths : Pathway | Collection[Pathway]
         Pathway object containing the energy along the path, or list of Pathways
-    volume : Volume
-        Input volume to create the landscape
+    lattice : Lattice
+        Input lattice for coordinate transformations
     fig : go.Figure
         Plotly figure to add paths too
     """
-    if isinstance(paths, Collection):
-        optimal_path = paths[0]
-    else:
-        optimal_path = paths
+    if not isinstance(paths, Collection):
+        paths = (paths, )
+
+    path, *other_paths = paths
 
-    x_path, y_path, z_path = volume.voxel_to_cart_coords(optimal_path.sites).T
+    x_path, y_path, z_path = lattice.get_cartesian_coords(
+        path.frac_sites(wrapped=True)).T
 
     fig.add_trace(
         go.Scatter3d(
@@ -221,25 +222,25 @@ def plot_paths(
         ))
 
     # If available, plot the other pathways
-    if isinstance(paths, list):
-        for idx, path in enumerate(paths[1:]):
-            x_path, y_path, z_path = volume.voxel_to_cart_coords(path.sites).T
+    for idx, path in enumerate(other_paths):
+        x_path, y_path, z_path = lattice.get_cartesian_coords(
+            path.frac_sites(wrapped=True)).T
 
-            fig.add_trace(
-                go.Scatter3d(
-                    x=x_path,
-                    y=y_path,
-                    z=z_path,
-                    mode='markers+lines',
-                    line={'width': 3},
-                    marker={
-                        'size': 5,
-                        #'color': color,
-                        'symbol': 'circle',
-                        'opacity': 0.9
-                    },
-                    name=f'Alternative {idx+1}',
-                ))
+        fig.add_trace(
+            go.Scatter3d(
+                x=x_path,
+                y=y_path,
+                z=z_path,
+                mode='markers+lines',
+                line={'width': 3},
+                marker={
+                    'size': 5,
+                    #'color': color,
+                    'symbol': 'circle',
+                    'opacity': 0.9
+                },
+                name=f'Alternative {idx+1}',
+            ))
 
 
 def plot_jumps(jumps: Jumps, *, fig: go.Figure):
@@ -374,11 +375,7 @@ def plot_3d(*,
         plot_structure(structure=structure, lattice=lattice, fig=fig)
 
     if paths:
-        # TODO: Does this need the volume?
-        # Revise after https://github.com/GEMDAT-repos/GEMDAT/pull/282
-        if not volume:
-            raise NotImplementedError
-        plot_paths(paths=paths, volume=volume, fig=fig)
+        plot_paths(paths=paths, lattice=lattice, fig=fig)
 
     if jumps:
         plot_jumps(jumps=jumps, fig=fig)

From cea568e0820ce42ed343fdc62b3931aa66d7f123 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 14:43:37 +0200
Subject: [PATCH 17/24] Fix tests

---
 tests/integration/conftest.py | 15 ++++-----------
 1 file changed, 4 insertions(+), 11 deletions(-)

diff --git a/tests/integration/conftest.py b/tests/integration/conftest.py
index d937f7a2..ff2a2dd7 100644
--- a/tests/integration/conftest.py
+++ b/tests/integration/conftest.py
@@ -6,7 +6,6 @@
 
 from gemdat.io import load_known_material
 from gemdat.jumps import Jumps
-from gemdat.path import optimal_percolating_path, free_energy_graph
 from gemdat.rdf import radial_distribution
 from gemdat.rotations import Orientations
 from gemdat.shape import ShapeAnalyzer
@@ -111,21 +110,15 @@ def vasp_path_vol(vasp_full_traj):
 @pytest.fixture(scope='module')
 def vasp_path(vasp_path_vol):
     peaks = vasp_path_vol.find_peaks()
-    F = vasp_path_vol.get_free_energy(temperature=650.0)
-    path = optimal_percolating_path(F,
-                               peaks=peaks,
-                               percolate_x=True,
-                               percolate_y=False,
-                               percolate_z=False)
+    free_energy = vasp_path_vol.get_free_energy(temperature=650.0)
+    path = free_energy.optimal_percolating_path(peaks=peaks, percolate='x')
     return path
 
 
 @pytest.fixture(scope='module')
 def vasp_F_graph(vasp_path_vol):
-    F = vasp_path_vol.get_free_energy(temperature=650.0)
-    F_graph = free_energy_graph(F, max_energy_threshold=1e7, diagonal=True)
-
-    return F_graph
+    free_energy = vasp_path_vol.get_free_energy(temperature=650.0)
+    return free_energy.free_energy_graph()
 
 
 @pytest.fixture(scope='module')

From ce915e947ac151d7b6fea959524296faf74c23bc Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 15:12:25 +0200
Subject: [PATCH 18/24] Refactor plotting code

---
 src/gemdat/plots/plotly/_plot3d.py | 34 ++++++++++++------------------
 1 file changed, 13 insertions(+), 21 deletions(-)

diff --git a/src/gemdat/plots/plotly/_plot3d.py b/src/gemdat/plots/plotly/_plot3d.py
index 6ed98365..64999492 100644
--- a/src/gemdat/plots/plotly/_plot3d.py
+++ b/src/gemdat/plots/plotly/_plot3d.py
@@ -205,24 +205,16 @@ def plot_paths(
     x_path, y_path, z_path = lattice.get_cartesian_coords(
         path.frac_sites(wrapped=True)).T
 
-    fig.add_trace(
-        go.Scatter3d(
-            x=x_path,
-            y=y_path,
-            z=z_path,
-            mode='markers+lines',
-            line={'width': 3},
-            marker={
-                'size': 6,
-                'color': 'teal',
-                'symbol': 'circle',
-                'opacity': 0.9
-            },
-            name='Optimal path',
-        ))
-
-    # If available, plot the other pathways
-    for idx, path in enumerate(other_paths):
+    for idx, path in enumerate(paths):
+        if idx == 0:
+            name = 'Optimal path'
+            size = 6
+            color = 'teal'
+        else:
+            name = f'Alternative {idx+1}'
+            size = 5
+            color = None
+
         x_path, y_path, z_path = lattice.get_cartesian_coords(
             path.frac_sites(wrapped=True)).T
 
@@ -234,12 +226,12 @@ def plot_paths(
                 mode='markers+lines',
                 line={'width': 3},
                 marker={
-                    'size': 5,
-                    #'color': color,
+                    'size': size,
+                    'color': color,
                     'symbol': 'circle',
                     'opacity': 0.9
                 },
-                name=f'Alternative {idx+1}',
+                name=name,
             ))
 
 

From 0e892c7451639720c0c57459dd00ad3c22d5c92f Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Tue, 16 Apr 2024 15:24:30 +0200
Subject: [PATCH 19/24] Yapf it

---
 src/gemdat/volume.py           | 4 ++--
 tests/integration/path_test.py | 8 ++++----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/src/gemdat/volume.py b/src/gemdat/volume.py
index 61f977cd..518c79dc 100644
--- a/src/gemdat/volume.py
+++ b/src/gemdat/volume.py
@@ -416,8 +416,8 @@ def optimal_path(self,
         return path
 
     def optimal_n_paths(self,
-                       F_graph: nx.Graph | None = None,
-                       **kwargs) -> list[Pathway]:
+                        F_graph: nx.Graph | None = None,
+                        **kwargs) -> list[Pathway]:
         """Calculate the n_paths shortest paths between two sites on the graph.
 
         See [gemdat.path.optimal_n_paths][] for more info.
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index def16eb2..4d87847f 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -71,10 +71,10 @@ def test_nearest_structure_reference(vasp_path_vol, vasp_path):
 @pytest.vaspxml_available  # type: ignore
 def test_optimal_n_paths(vasp_F_graph):
     paths = optimal_n_paths(F_graph=vasp_F_graph,
-                           start=(10, 4, 13),
-                           stop=(21, 3, 10),
-                           n_paths=3,
-                           min_diff=0.1)
+                            start=(10, 4, 13),
+                            stop=(21, 3, 10),
+                            n_paths=3,
+                            min_diff=0.1)
 
     assert len(paths) == 3
     assert isclose(sum(paths[-1].energy), 5.351758190646607)

From 06e00d2520bffa9a37d302e465c3b3751b7eb68e Mon Sep 17 00:00:00 2001
From: Stef Smeets <stefsmeets@users.noreply.github.com>
Date: Mon, 22 Apr 2024 10:33:45 +0200
Subject: [PATCH 20/24] Update src/gemdat/plots/matplotlib/_paths.py

Co-authored-by: SCiarella <58949181+SCiarella@users.noreply.github.com>
---
 src/gemdat/plots/matplotlib/_paths.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/gemdat/plots/matplotlib/_paths.py b/src/gemdat/plots/matplotlib/_paths.py
index 911e69e7..97025b4c 100644
--- a/src/gemdat/plots/matplotlib/_paths.py
+++ b/src/gemdat/plots/matplotlib/_paths.py
@@ -16,8 +16,8 @@ def energy_along_path(
 
     Parameters
     ----------
-    path : Pathway | list[Pathway]
-        Pathway object containing the energy along the path, or list of Pathways
+    path : Pathway 
+        Pathway object containing the energy along the path
     structure : Structure
         Structure object to get the site information
     other_paths : Pathway | list[Pathway]

From 03a2ea3f00ee0ad391624788be616ad08f2c6f2e Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 22 Apr 2024 11:06:28 +0200
Subject: [PATCH 21/24] Always wrap for frac_sites

---
 src/gemdat/path.py                 | 14 +++++---------
 src/gemdat/plots/plotly/_plot3d.py |  5 ++---
 tests/integration/path_test.py     |  2 +-
 3 files changed, 8 insertions(+), 13 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index b2383875..b8669e69 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -88,14 +88,10 @@ def wrapped_sites(self) -> list[tuple[int, int, int]]:
         xdim, ydim, zdim = self.dims
         return [(x % xdim, y % xdim, z % xdim) for x, y, z in self.sites]
 
-    def frac_sites(self, wrapped: bool = False) -> np.ndarray:
-        """Return fractional sites.
+    def frac_sites(self) -> np.ndarray:
+        """Return fractional site coordinates.
 
-        Parameters
-        ----------
-        wrapped : bool
-            If True, wrap coordinates to bounding box using
-            `.wrapped_sites()`.
+        Note that these wrap around the periodic boundary conditions.
 
         Returns
         -------
@@ -105,7 +101,7 @@ def frac_sites(self, wrapped: bool = False) -> np.ndarray:
         if not self.dims:
             raise AttributeError(
                 f'Dimensions are needed for this method {self.dims=}')
-        sites = self.wrapped_sites() if wrapped else self.sites
+        sites = self.wrapped_sites()
         return (np.array(sites) + 0.5) / np.array(self.dims)
 
     def path_over_structure(
@@ -124,7 +120,7 @@ def path_over_structure(
         nearest_sites: list[PeriodicSite]
             List closest sites of the reference structure
         """
-        frac_sites = np.array(self.frac_sites(wrapped=True))
+        frac_sites = np.array(self.frac_sites())
 
         nearest_structure_tree, nearest_structure_map = nearest_structure_reference(
             structure)
diff --git a/src/gemdat/plots/plotly/_plot3d.py b/src/gemdat/plots/plotly/_plot3d.py
index 64999492..a919d0c9 100644
--- a/src/gemdat/plots/plotly/_plot3d.py
+++ b/src/gemdat/plots/plotly/_plot3d.py
@@ -202,8 +202,7 @@ def plot_paths(
 
     path, *other_paths = paths
 
-    x_path, y_path, z_path = lattice.get_cartesian_coords(
-        path.frac_sites(wrapped=True)).T
+    x_path, y_path, z_path = lattice.get_cartesian_coords(path.frac_sites()).T
 
     for idx, path in enumerate(paths):
         if idx == 0:
@@ -216,7 +215,7 @@ def plot_paths(
             color = None
 
         x_path, y_path, z_path = lattice.get_cartesian_coords(
-            path.frac_sites(wrapped=True)).T
+            path.frac_sites()).T
 
         fig.add_trace(
             go.Scatter3d(
diff --git a/tests/integration/path_test.py b/tests/integration/path_test.py
index 4d87847f..380c90a7 100644
--- a/tests/integration/path_test.py
+++ b/tests/integration/path_test.py
@@ -12,7 +12,7 @@
 
 @pytest.vaspxml_available  # type: ignore
 def test_fractional_coordinates(vasp_path_vol, vasp_path):
-    frac_sites = vasp_path.frac_sites(wrapped=True)
+    frac_sites = vasp_path.frac_sites()
 
     assert isclose(frac_sites[-1][0], 0.4107142857142857)
     assert isclose(frac_sites[19][1], 0.6785714285714286)

From b76956e3cf186614aa0b6b657726241bab767519 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 22 Apr 2024 11:06:41 +0200
Subject: [PATCH 22/24] Rename file for consistency

---
 tests/integration/{rotations_test.py => orientations_test.py} | 0
 1 file changed, 0 insertions(+), 0 deletions(-)
 rename tests/integration/{rotations_test.py => orientations_test.py} (100%)

diff --git a/tests/integration/rotations_test.py b/tests/integration/orientations_test.py
similarity index 100%
rename from tests/integration/rotations_test.py
rename to tests/integration/orientations_test.py

From d8fc0992d1c67def42453b501471fd3bd574f729 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 22 Apr 2024 11:14:31 +0200
Subject: [PATCH 23/24] Clean percolate function

---
 src/gemdat/path.py | 18 +++++-------------
 1 file changed, 5 insertions(+), 13 deletions(-)

diff --git a/src/gemdat/path.py b/src/gemdat/path.py
index b8669e69..6e2665e5 100644
--- a/src/gemdat/path.py
+++ b/src/gemdat/path.py
@@ -478,33 +478,25 @@ def optimal_percolating_path(
     best_percolating_path: Pathway
         Optimal path that percolates the graph in the specified directions
     """
-    percolate_x = 'x' in percolate
-    percolate_y = 'y' in percolate
-    percolate_z = 'z' in percolate
+    percolate_xyz = np.array([dim in percolate for dim in 'xyz'])
 
-    if not any([percolate_x, percolate_y, percolate_z]):
+    if not percolate_xyz.any():
         raise ValueError('percolation is not defined')
 
     # Tile the grind in the percolation directions
-    F_data_periodic = np.tile(
-        F.data, (1 + percolate_x, 1 + percolate_y, 1 + percolate_z))
+    F_data_periodic = np.tile(F.data, tuple(1 + percolate_xyz))
 
     # Get F on a graph
-    F_graph = free_energy_graph(F_data_periodic,
-                                max_energy_threshold=1e7,
-                                diagonal=True)
+    F_graph = free_energy_graph(F_data_periodic, max_energy_threshold=1e7)
 
     # reaching the percolating image
-    image = tuple(
-        x * px
-        for x, px in zip(F.dims, (percolate_x, percolate_y, percolate_z)))
+    image = F.dims * percolate_xyz
 
     # Find the lowest cost path that percolates along the x dimension
     best_cost = float('inf')
     best_path = None
 
     for start_point in peaks:
-
         # Get the stop point which is a periodic image of the peak
         stop_point = start_point + image
 

From 12559b4f1f2e1543f5366e44f147f74425ad78a4 Mon Sep 17 00:00:00 2001
From: Stef Smeets <s.smeets@esciencecenter.nl>
Date: Mon, 22 Apr 2024 11:22:03 +0200
Subject: [PATCH 24/24] Remove whitespace

---
 src/gemdat/plots/matplotlib/_paths.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/gemdat/plots/matplotlib/_paths.py b/src/gemdat/plots/matplotlib/_paths.py
index 97025b4c..bb40fa0a 100644
--- a/src/gemdat/plots/matplotlib/_paths.py
+++ b/src/gemdat/plots/matplotlib/_paths.py
@@ -16,7 +16,7 @@ def energy_along_path(
 
     Parameters
     ----------
-    path : Pathway 
+    path : Pathway
         Pathway object containing the energy along the path
     structure : Structure
         Structure object to get the site information