aton 0.3.2a2__tar.gz → 0.3.2a3__tar.gz

{aton-0.3.2a2 → aton-0.3.2a3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: aton
-Version: 0.3.2a2
+Version: 0.3.2a3
 Summary: The Ab-iniTiO & Neutron research toolbox, or ATON, provides powerful and comprehensive tools for cutting-edge materials research, focused on (but not limited to) neutron science.
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus
@@ -16,9 +16,9 @@ Classifier: Operating System :: Other OS
 Requires-Python: >=3
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: numpy
+Requires-Dist: scipy>=1.15.2
 Requires-Dist: pandas
-Requires-Dist: scipy
+Requires-Dist: numpy
 Requires-Dist: matplotlib
 Dynamic: author
 Dynamic: author-email

{aton-0.3.2a2 → aton-0.3.2a3}/aton/_version.py

@@ -10,5 +10,5 @@ https://semver.org/
 
 """
 
-__version__ = 'v0.3.2a2'
+__version__ = 'v0.3.2a3'
 

{aton-0.3.2a2 → aton-0.3.2a3}/aton/qrotor/potential.py

@@ -165,61 +165,6 @@ def load(
     return system
 
 
-def load_OLD(
-        filepath:str='potential.dat',
-        comment:str=None,
-        system:System=None,
-        angle:str='deg',
-        energy:str='meV',
-        ) -> System:
-    """Read a rotational potential energy dataset.
-
-    The input file in `filepath` should contain two columns with angle and potential energy values.
-    Degrees and meV are assumed as default units unless stated in `angle` and `energy`.
-    Units will be converted automatically to radians and meV.
-
-    An optional `comment` can be included in the output System.
-
-    A previous System object can be provided through `system` to update its potential values.
-    """
-    file_path = file.get(filepath)
-    system = System() if system is None else system
-    with open(file_path, 'r') as f:
-        lines = f.readlines()
-    positions = []
-    potentials = []
-    for line in lines:
-        if line.startswith('#'):
-            continue
-        position, potential = line.split()
-        positions.append(float(position.strip()))
-        potentials.append(float(potential.strip()))
-    # Save angles to numpy arrays
-    if angle.lower() in alias.units['deg']:
-        positions = np.radians(positions)
-    elif angle.lower() in alias.units['rad']:
-        positions = np.array(positions)
-    else:
-        raise ValueError(f"Angle unit '{angle}' not recognized.")
-    # Save energies to numpy arrays
-    if energy.lower() in alias.units['eV']:
-        potentials = np.array(potentials) * phys.eV_to_meV
-    elif energy.lower() in alias.units['meV']:
-        potentials = np.array(potentials)
-    elif energy.lower() in alias.units['Ry']:
-        potentials = np.array(potentials) * phys.Ry_to_meV
-    else:
-        raise ValueError(f"Energy unit '{energy}' not recognized.")
-    # Set the system
-    system.grid = np.array(positions)
-    system.gridsize = len(positions)
-    system.potential_values = np.array(potentials)
-    # System comment as the parent folder name
-    system.comment = os.path.basename(os.path.dirname(file_path)) if not comment else comment
-    print(f"Loaded {filepath}")
-    return system
-
-
 def from_qe(
         folder=None,
         filepath:str='potential.csv',

{aton-0.3.2a2 → aton-0.3.2a3}/aton/qrotor/solve.py

@@ -116,7 +116,7 @@ def laplacian_matrix(grid):
     x = grid
     n = len(x)
     diagonals = [-2*np.ones(n), np.ones(n), np.ones(n)]
-    laplacian_matrix = sparse.spdiags(diagonals, [0, -1, 1], n, n, format='lil')
+    laplacian_matrix = sparse.spdiags(diagonals, [0, -1, 1], m=n, n=n, format='lil')
     # Periodic boundary conditions
     laplacian_matrix[0, -1] = 1
     laplacian_matrix[-1, 0] = 1

{aton-0.3.2a2 → aton-0.3.2a3}/aton.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.2
 Name: aton
-Version: 0.3.2a2
+Version: 0.3.2a3
 Summary: The Ab-iniTiO & Neutron research toolbox, or ATON, provides powerful and comprehensive tools for cutting-edge materials research, focused on (but not limited to) neutron science.
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus
@@ -16,9 +16,9 @@ Classifier: Operating System :: Other OS
 Requires-Python: >=3
 Description-Content-Type: text/markdown
 License-File: LICENSE
-Requires-Dist: numpy
+Requires-Dist: scipy>=1.15.2
 Requires-Dist: pandas
-Requires-Dist: scipy
+Requires-Dist: numpy
 Requires-Dist: matplotlib
 Dynamic: author
 Dynamic: author-email

{aton-0.3.2a2 → aton-0.3.2a3}/aton.egg-info/requires.txt

@@ -1,4 +1,4 @@
-numpy
+scipy>=1.15.2
 pandas
-scipy
+numpy
 matplotlib

{aton-0.3.2a2 → aton-0.3.2a3}/setup.py

@@ -16,7 +16,7 @@ setup(
     long_description = LONG_DESCRIPTION,
     long_description_content_type = 'text/markdown',
     packages = find_packages(),
-    install_requires = ['numpy', 'pandas', 'scipy', 'matplotlib'],
+    install_requires = ['scipy>=1.15.2', 'pandas', 'numpy', 'matplotlib'],
     extras_requires = {
         'dev': ['pytest', 'twine', 'build']
     },