qrotor 4.4.1__tar.gz → 4.5.0__tar.gz

{qrotor-4.4.1 → qrotor-4.5.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.4.1
+Version: 4.5.0
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus
@@ -106,7 +106,7 @@ QRotor contains the following modules:
 | [qrotor.constants](https://pablogila.github.io/qrotor/qrotor/constants.html) | Common bond lengths and inertias |
 | [qrotor.system](https://pablogila.github.io/qrotor/qrotor/system.html)       | Definition of the quantum `System` object |
 | [qrotor.systems](https://pablogila.github.io/qrotor/qrotor/systems.html)     | Utilities to manage several System objects, such as a list of systems |
-| [qrotor.rotate](https://pablogila.github.io/qrotor/qrotor/rotate.html)       | Rotate specific atoms from structural files |
+| [qrotor.rotation](https://pablogila.github.io/qrotor/qrotor/rotation.html)   | Rotate specific atoms from structural files |
 | [qrotor.potential](https://pablogila.github.io/qrotor/qrotor/potential.html) | Potential definitions and loading functions |
 | [qrotor.solve](https://pablogila.github.io/qrotor/qrotor/solve.html)         | Solve rotation eigenvalues and eigenvectors |
 | [qrotor.plot](https://pablogila.github.io/qrotor/qrotor/plot.html)           | Plotting utilities |
@@ -179,7 +179,7 @@ atoms = [
     '3.103   3.206   3.309'
 ]
 # Create the input SCF files, saving the filenames to a list
-scf_files = qr.rotate.structure_qe('molecule.in', positions=atoms, angle=10, repeat=True)
+scf_files = qr.rotation.rotate_qe('molecule.in', positions=atoms, angle=10, repeat=True)
 # Run the Quantum ESPRESSO calculations
 api.slurm.sbatch(files=scf_files)
 ```

{qrotor-4.4.1 → qrotor-4.5.0}/README.md

@@ -70,7 +70,7 @@ QRotor contains the following modules:
 | [qrotor.constants](https://pablogila.github.io/qrotor/qrotor/constants.html) | Common bond lengths and inertias |
 | [qrotor.system](https://pablogila.github.io/qrotor/qrotor/system.html)       | Definition of the quantum `System` object |
 | [qrotor.systems](https://pablogila.github.io/qrotor/qrotor/systems.html)     | Utilities to manage several System objects, such as a list of systems |
-| [qrotor.rotate](https://pablogila.github.io/qrotor/qrotor/rotate.html)       | Rotate specific atoms from structural files |
+| [qrotor.rotation](https://pablogila.github.io/qrotor/qrotor/rotation.html)   | Rotate specific atoms from structural files |
 | [qrotor.potential](https://pablogila.github.io/qrotor/qrotor/potential.html) | Potential definitions and loading functions |
 | [qrotor.solve](https://pablogila.github.io/qrotor/qrotor/solve.html)         | Solve rotation eigenvalues and eigenvectors |
 | [qrotor.plot](https://pablogila.github.io/qrotor/qrotor/plot.html)           | Plotting utilities |
@@ -143,7 +143,7 @@ atoms = [
     '3.103   3.206   3.309'
 ]
 # Create the input SCF files, saving the filenames to a list
-scf_files = qr.rotate.structure_qe('molecule.in', positions=atoms, angle=10, repeat=True)
+scf_files = qr.rotation.rotate_qe('molecule.in', positions=atoms, angle=10, repeat=True)
 # Run the Quantum ESPRESSO calculations
 api.slurm.sbatch(files=scf_files)
 ```

{qrotor-4.4.1 → qrotor-4.5.0}/qrotor/__init__.py

@@ -7,7 +7,7 @@ from ._version import __version__ as version
 from .system import System
 from .constants import *
 from . import systems
-from . import rotate
+from . import rotation
 from . import potential
 from . import solve
 from . import plot

{qrotor-4.4.1 → qrotor-4.5.0}/qrotor/_version.py

@@ -11,5 +11,5 @@ https://semver.org/
 ---
 """
 
-__version__ = "v4.4.1"
+__version__ = "v4.5.0"
 

{qrotor-4.4.1 → qrotor-4.5.0}/qrotor/potential.py

@@ -200,7 +200,7 @@ def from_qe(
         comment:str=None,
         ) -> System:
     """Compiles a rotational potential CSV file from Quantum ESPRESSO pw.x outputs,
-    created with `qrotor.rotate.input_qe()`.
+    created with `qrotor.rotation.rotate_qe()`.
     Returns a `System` object with the new potential values.
 
     The angle in degrees is extracted from the output filenames,

qrotor-4.4.1/qrotor/rotate.py → qrotor-4.5.0/qrotor/rotation.py

@@ -9,7 +9,7 @@ Works with Quantum ESPRESSO input files.
 
 | | |
 | --- | --- |
-| `input_qe()`      | Rotate specific atoms from a Quantum ESPRESSO input file |
+| `rotate_qe()`     | Rotate specific atoms from a Quantum ESPRESSO input file |
 | `rotate_coords()` | Rotate a specific list of coordinates |
 
 ---
@@ -26,7 +26,7 @@ import aton.txt.extract as extract
 import aton.txt.edit as edit
 
 
-def input_qe(
+def rotate_qe(
         filepath:str,
         positions:list,
         angle:float,
@@ -35,7 +35,7 @@ def input_qe(
         use_centroid:bool=True,
         show_axis:bool=False,
     ) -> list:
-    """Rotates atoms from a Quantum ESPRESSO input file.
+    """Rotates atoms from a Quantum ESPRESSO pw.x input file.
 
     Takes a `filepath` with a molecular structure, and three or more atomic `positions` (list).
     These input positions can be approximate, and are used to identify the target atoms.

{qrotor-4.4.1 → qrotor-4.5.0}/qrotor.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.4.1
+Version: 4.5.0
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus
@@ -106,7 +106,7 @@ QRotor contains the following modules:
 | [qrotor.constants](https://pablogila.github.io/qrotor/qrotor/constants.html) | Common bond lengths and inertias |
 | [qrotor.system](https://pablogila.github.io/qrotor/qrotor/system.html)       | Definition of the quantum `System` object |
 | [qrotor.systems](https://pablogila.github.io/qrotor/qrotor/systems.html)     | Utilities to manage several System objects, such as a list of systems |
-| [qrotor.rotate](https://pablogila.github.io/qrotor/qrotor/rotate.html)       | Rotate specific atoms from structural files |
+| [qrotor.rotation](https://pablogila.github.io/qrotor/qrotor/rotation.html)   | Rotate specific atoms from structural files |
 | [qrotor.potential](https://pablogila.github.io/qrotor/qrotor/potential.html) | Potential definitions and loading functions |
 | [qrotor.solve](https://pablogila.github.io/qrotor/qrotor/solve.html)         | Solve rotation eigenvalues and eigenvectors |
 | [qrotor.plot](https://pablogila.github.io/qrotor/qrotor/plot.html)           | Plotting utilities |
@@ -179,7 +179,7 @@ atoms = [
     '3.103   3.206   3.309'
 ]
 # Create the input SCF files, saving the filenames to a list
-scf_files = qr.rotate.structure_qe('molecule.in', positions=atoms, angle=10, repeat=True)
+scf_files = qr.rotation.rotate_qe('molecule.in', positions=atoms, angle=10, repeat=True)
 # Run the Quantum ESPRESSO calculations
 api.slurm.sbatch(files=scf_files)
 ```

{qrotor-4.4.1 → qrotor-4.5.0}/qrotor.egg-info/SOURCES.txt

@@ -6,7 +6,7 @@ qrotor/_version.py
 qrotor/constants.py
 qrotor/plot.py
 qrotor/potential.py
-qrotor/rotate.py
+qrotor/rotation.py
 qrotor/solve.py
 qrotor/system.py
 qrotor/systems.py
@@ -18,7 +18,7 @@ qrotor.egg-info/top_level.txt
 tests/__init__.py
 tests/test_constants.py
 tests/test_potential.py
-tests/test_rotate.py
+tests/test_rotation.py
 tests/test_solve.py
 tests/test_system.py
 tests/test_systems.py

qrotor-4.4.1/tests/test_rotate.py → qrotor-4.5.0/tests/test_rotation.py

@@ -10,14 +10,14 @@ structure_120 = folder + 'CH3NH3_120.in'
 structure_60 = folder + 'CH3NH3_60.in'
 
 
-def test_rotate():
+def test_rotation():
     CH3 = [
         '0.100   0.183   0.316',
         '0.151   0.532   0.842',
         '0.118   0.816   0.277',
     ]
     # 120 degrees (it should remain the same)
-    qr.rotate.input_qe(filepath=structure, positions=CH3, angle=120, precision=2)
+    qr.rotation.rotate_qe(filepath=structure, positions=CH3, angle=120, precision=2)
     for coord in CH3:
         rotated_coord = api.pwx.get_atom(filepath=structure_120, position=coord, precision=2)
         rotated_coord = extract.coords(rotated_coord)
@@ -37,7 +37,7 @@ def test_rotate():
         '0.095062781582172   0.488975944606740   0.115053787468686',
         '0.128156574395412   0.205890189020629   0.680672454316303',
     ]
-    qr.rotate.input_qe(filepath=structure, positions=CH3, angle=60, precision=2)
+    qr.rotation.rotate_qe(filepath=structure, positions=CH3, angle=60, precision=2)
     for coord in ideal:
         rotated_coord = api.pwx.get_atom(filepath=structure_60, position=coord, precision=3)
         rotated_coord = extract.coords(rotated_coord)