qrotor 4.3.0__py3-none-any.whl → 4.4.1__py3-none-any.whl

qrotor/_version.py

@@ -11,5 +11,5 @@ https://semver.org/
 ---
 """
 
-__version__ = "v4.3.0"
+__version__ = "v4.4.1"
 

qrotor/plot.py

@@ -98,7 +98,10 @@ def energies(
         data,
         title:str=None,
         ) -> None:
-    """Plot the eigenvalues of `data` (System or a list of System objects)."""
+    """Plot the eigenvalues of `data` (System or a list of System objects).
+
+    You can use up to 1 tag per system to differentiate between molecular groups.
+    """
     if isinstance(data, System):
         var = [data]
     else:  # Should be a list
@@ -137,14 +140,14 @@ def energies(
         # Plot eigenvalues
         if any(system.eigenvalues):
             text_offset = 3 * len(unique_groups)
-            if system.group not in unique_groups:
-                unique_groups.append(system.group)
+            if system.tags not in unique_groups:
+                unique_groups.append(system.tags)
             for j, energy in enumerate(system.eigenvalues):
                 plt.axhline(y=energy, color=E_color, linestyle=E_linestyle)
                 # Textbox positions are a bit weird when plotting more than 2 systems, but whatever...
                 plt.text(j%3*1.0 + text_offset, energy, f'$E_{{{j}}}$ = {round(energy,4):.04f}', va='top', bbox=dict(edgecolor=edgecolor, boxstyle='round,pad=0.2', facecolor='white', alpha=0.8))
             if len(systems.get_groups(var)) > 1:
-                plt.plot([], [], color=E_color, label=f'{system.group} Energies')  # Add to legend
+                plt.plot([], [], color=E_color, label=f'{system.tags} Energies')  # Add to legend
 
     if len(systems.get_groups(var)) > 1:
         plt.subplots_adjust(right=0.85)

qrotor/potential.py

@@ -125,6 +125,7 @@ def save(
 def load(
         filepath:str='potential.csv',
         comment:str=None,
+        tags:str='',
         system:System=None,
         angle:str='deg',
         energy:str='meV',
@@ -184,6 +185,8 @@ def load(
         system.comment = loaded_comment
     else:
         system.comment = os.path.basename(os.path.dirname(file_path))
+    if tags:
+        system.tags = tags
     print(f"Loaded {filepath}")
     return system
 

qrotor/system.py

@@ -24,16 +24,14 @@ class System:
     def __init__(
             self,
             comment: str = None,
+            B: float = B_CH3,
+            gridsize: int = 200000,
             searched_E: int = 21,
             correct_potential_offset: bool = True,
             save_eigenvectors: bool = True,
-            group: str = '',
-            B: float = B_CH3,
-            gridsize: int = 200000,
-            grid = [],
             potential_name: str = '',
             potential_constants: list = None,
-            potential_values = [],
+            tags: str = '',
             ):
         """A new quantum system can be instantiated as `system = qrotor.System()`.
         This new system will contain the default values listed above.
@@ -49,17 +47,12 @@ class System:
         """Correct the potential offset as `V - min(V)` or not."""
         self.save_eigenvectors: bool = save_eigenvectors
         """Save or not the eigenvectors. Final file size will be bigger."""
-        self.group: str = group
-        """Chemical group, methyl or amine: `'CH3'`, `'CD3'`, `'NH3'`, `'ND3'`.
+        self.tags: str = tags
+        """Custom tags separated by spaces, such as the molecular group, etc.
 
-        Can be used to set the value of `B` automatically at startup.
-        It can also be configured afterwards with `System.set_group()`.
-        This group can be used as metadata to analyse different datasets.
+        Can be used to filter between datasets.
         """
-        self.set_group(group)  # Normalise the group name, and set the value of B
         ## Potential
-        if not B:
-            B = self.B
         self.B: float = B
         """Kinetic rotational energy, as in $B=\\frac{\\hbar^2}{2I}$.
 
@@ -67,7 +60,7 @@ class System:
         """
         self.gridsize: int = gridsize
         """Number of points in the grid."""
-        self.grid = grid
+        self.grid = []
         """The grid with the points to be used in the calculation.
 
         Can be set automatically over $2 \\pi$ with `System.set_grid()`.
@@ -80,7 +73,7 @@ class System:
         """
         self.potential_constants: list = potential_constants
         """List of constants to be used in the calculation of the potential energy, in the `qrotor.potential` module."""
-        self.potential_values = potential_values
+        self.potential_values = []
         """Numpy [ndarray](https://numpy.org/doc/stable/reference/generated/numpy.ndarray.html) with the potential values for each point in the grid.
 
         Can be calculated with a function available in the `qrotor.potential` module,
@@ -205,40 +198,6 @@ class System:
         else:
             raise ValueError('gridsize must be provided if there is no System.gridsize')
         return self
-    
-    def set_group(self, group:str=None, B:float=None):
-        """Normalise `System.group` name, and set `System.B` based on it."""
-        for name in alias.chemical['CH3']:
-            if group.lower() == name:
-                self.group = 'CH3'
-                if not B:
-                    B = B_CH3
-                self.B = B
-                return self
-        for name in alias.chemical['CD3']:
-            if group.lower() == name:
-                self.group = 'CD3'
-                if not B:
-                    B = B_CD3
-                self.B = B
-                return self
-        for name in alias.chemical['NH3']:
-            if group.lower() == name:
-                self.group = 'NH3'
-                if not B:
-                    B = B_NH3
-                self.B = B
-                return self
-        for name in alias.chemical['ND3']:
-            if group.lower() == name:
-                self.group = 'ND3'
-                if not B:
-                    B = B_ND3
-                self.B = B
-                return self
-        self.group = group  # No match was found
-        self.B = None
-        return self
 
     def reduce_size(self):
         """Discard data that takes too much space,
@@ -256,7 +215,7 @@ class System:
             'searched_E': self.searched_E,
             'correct_potential_offset': self.correct_potential_offset,
             'save_eigenvectors': self.save_eigenvectors,
-            'group': self.group,
+            'tags': self.tags,
             'B': self.B,
             'gridsize': self.gridsize,
             'potential_name': self.potential_name,

qrotor/systems.py

@@ -12,14 +12,16 @@ These are commonly used as a list of `System` objects.
 | `as_list()`          | Ensures that a list only contains System objects |
 | `save_energies()`    | Save the energy eigenvalues for all systems to a CSV |
 | `save_splittings()`  | Save the tunnel splitting energies for all systems to a CSV |
+| `save_summary()`     | Save a summary of some relevant parameters for all systems to a CSV |
 | `get_energies()`     | Get the eigenvalues from all systems |
 | `get_gridsizes()`    | Get all gridsizes |
 | `get_runtimes()`     | Get all runtimes |
-| `get_groups()`       | Get the chemical groups in use |
 | `get_ideal_E()`      | Calculate the ideal energy for a specified level |
 | `sort_by_gridsize()` | Sort systems by gridsize |
 | `reduce_size()`      | Discard data that takes too much space |
 | `summary()`          | Print a summary of a System or list of Systems |
+| `list_tags()`        | Get a list with all system tags |
+| `filter_tags()`      | Filter the systems with or without specific tags |
 
 ---
 """
@@ -51,9 +53,9 @@ def as_list(systems) -> None:
 def save_energies(
         systems:list,
         comment:str='',
-        filepath:str='eigenvalues.csv',
+        filepath:str='qrotor_eigenvalues.csv',
         ) -> pd.DataFrame:
-    """Save the energy eigenvalues for all `systems` to a eigenvalues.csv file.
+    """Save the energy eigenvalues for all `systems` to a qrotor_eigenvalues.csv file.
 
     Returns a Pandas Dataset with `System.comment` columns and `System.eigenvalues` values.
 
@@ -62,7 +64,7 @@ def save_energies(
     A `comment` can be included at the top of the file.
     Note that `System.comment` must not include commas (`,`).
     """
-    as_list(systems)
+    systems = as_list(systems)
     version = systems[0].version
     E = {}
     # Find max length of eigenvalues
@@ -81,7 +83,7 @@ def save_energies(
     # Else save to file
     df.to_csv(filepath, sep=',', index=False)
     # Include a comment at the top of the file
-    file_comment = f'# {comment}\n' if comment else f''
+    file_comment = f'## {comment}\n' if comment else f''
     file_comment += f'# Energy eigenvalues\n'
     file_comment += f'# Calculated with QRotor {version}\n'
     file_comment += f'# https://pablogila.github.io/qrotor\n#'
@@ -93,9 +95,9 @@ def save_energies(
 def save_splittings(
     systems:list,
     comment:str='',
-    filepath:str='splittings.csv',
+    filepath:str='qrotor_splittings.csv',
     ) -> pd.DataFrame:
-    """Save the tunnel splitting energies for all `systems` to a splittings.csv file.
+    """Save the tunnel splitting energies for all `systems` to a qrotor_splittings.csv file.
 
     Returns a Pandas Dataset with `System.comment` columns and `System.splittings` values.
 
@@ -105,7 +107,7 @@ def save_splittings(
     Note that `System.comment` must not include commas (`,`).
     Different splitting lengths across systems are allowed - missing values will be NaN.
     """
-    as_list(systems)
+    systems = as_list(systems)
     version = systems[0].version
     tunnelling_E = {}
     # Find max length of splittings
@@ -119,7 +121,7 @@ def save_splittings(
     # Else save to file
     df.to_csv(filepath, sep=',', index=False)
     # Include a comment at the top of the file 
-    file_comment = f'# {comment}\n' if comment else f''
+    file_comment = f'## {comment}\n' if comment else f''
     file_comment += f'# Tunnel splitting energies\n'
     file_comment += f'# Calculated with QRotor {version}\n'
     file_comment += f'# https://pablogila.github.io/qrotor\n#'
@@ -128,12 +130,80 @@ def save_splittings(
     return df
 
 
+def save_summary(
+    systems:list,
+    comment:str='',
+    filepath:str='qrotor_summary.csv',
+    ) -> pd.DataFrame:
+    """Save a summary for all `systems` to a qrotor_summary.csv file.
+
+    Produces one row per System with the columns:
+    `comment`, `ZPE`, `E_activation`, `potential_max`, `1st_splitting`,
+    `1st_excitation`, `B`, `degeneracy`, `gridsize`.
+
+    Set `filepath` to null to just return the DataFrame.
+    """
+    systems = as_list(systems)
+    version = systems[0].version
+    rows = []
+    for s in systems:
+        eigenvalues = getattr(s, 'eigenvalues', None)
+        if eigenvalues is not None and len(eigenvalues) > 0:
+            first_val = eigenvalues[0]
+            zpe = float('nan') if first_val is None else first_val
+        else:
+            zpe = float('nan')
+        splittings = getattr(s, 'splittings', None)
+        if splittings is not None and len(splittings) > 0:
+            first_splitting = float('nan') if splittings[0] is None else splittings[0]
+        else:
+            first_splitting = float('nan')
+        excitations = getattr(s, 'excitations', None)
+        if excitations is not None and len(excitations) > 0:
+            first_excitation = float('nan') if excitations[0] is None else excitations[0]
+        else:
+            first_excitation = float('nan')
+        system_comment = getattr(s, 'comment', None)
+        E_activation = getattr(s, 'E_activation', None)
+        B = getattr(s, 'B', None)
+        tags = getattr(s, 'tags', None)
+        deg = getattr(s, 'deg', None)
+        gridsize = getattr(s, 'gridsize', None)
+        potential_max = getattr(s, 'potential_max', None)
+        # Each row contains the following:
+        rows.append({
+            'comment': system_comment,
+            'ZPE': zpe,
+            'E_activation': E_activation,
+            'potential_max': potential_max,
+            '1st_splitting': first_splitting,
+            '1st_excitation': first_excitation,
+            'B': B,
+            'degeneracy': deg,
+            'gridsize': gridsize,
+            'tags': tags,
+        })
+    # Save to file or just return df
+    df = pd.DataFrame(rows)
+    if not filepath:
+        return df
+    df.to_csv(filepath, sep=',', index=False)
+    # Include a comment at the top of the file
+    file_comment = f'## {comment}\n' if comment else ''
+    file_comment += '# Summary of systems\n'
+    file_comment += f'# Calculated with QRotor {version}\n'
+    file_comment += '# https://pablogila.github.io/qrotor\n#'
+    txt.edit.insert_at(filepath, file_comment, 0)
+    print(f'Summary saved to {filepath}')
+    return df
+
+
 def get_energies(systems:list) -> list:
     """Get a list with all lists of eigenvalues from all systems.
 
     If no eigenvalues are present for a particular system, appends None.
     """
-    as_list(systems)
+    systems = as_list(systems)
     energies = []
     for i in systems:
         if all(i.eigenvalues):
@@ -148,7 +218,7 @@ def get_gridsizes(systems:list) -> list:
 
     If no gridsize value is present for a particular system, appends None.
     """
-    as_list(systems)
+    systems = as_list(systems)
     gridsizes = []
     for i in systems:
         if i.gridsize:
@@ -165,7 +235,7 @@ def get_runtimes(systems:list) -> list:
     
     If no runtime value is present for a particular system, appends None.
     """
-    as_list(systems)
+    systems = as_list(systems)
     runtimes = []
     for i in systems:
         if i.runtime:
@@ -175,16 +245,6 @@ def get_runtimes(systems:list) -> list:
     return runtimes
 
 
-def get_groups(systems:list) -> list:
-    """Returns a list with all `System.group` values."""
-    as_list(systems)
-    groups = []
-    for i in systems:
-        if i.group not in groups:
-            groups.append(i.group)
-    return groups
-
-
 def get_ideal_E(E_level:int) -> int:
     """Calculates the ideal energy for a specified `E_level`.
 
@@ -201,7 +261,7 @@ def get_ideal_E(E_level:int) -> int:
 
 def sort_by_gridsize(systems:list) -> list:
     """Sorts a list of System objects by `System.gridsize`."""
-    as_list(systems)
+    systems = as_list(systems)
     systems = sorted(systems, key=lambda sys: sys.gridsize)
     return systems
 
@@ -212,13 +272,16 @@ def reduce_size(systems:list) -> list:
     Removes eigenvectors, potential values and grids,
     for all System values inside the `systems` list.
     """
-    as_list(systems)
+    systems = as_list(systems)
     for dataset in systems:
         dataset = dataset.reduce_size()
     return systems
 
 
-def summary(systems, verbose:bool=False) -> None:
+def summary(
+        systems,
+        verbose:bool=False
+        ) -> None:
     """Print a summary of a System or list of Systems.
     
     Print extra info with `verbose=True`
@@ -243,3 +306,48 @@ def summary(systems, verbose:bool=False) -> None:
         print('--------------------')
     return None
 
+
+def list_tags(systems:list) -> list:
+    """Returns a list with all system tags."""
+    systems = as_list(systems)
+    tags = []
+    for i in systems:
+        # i.tags is guaranteed to exist and be a string (may be empty)
+        system_tags = i.tags.split()
+        for tag in system_tags:
+            if tag not in tags:
+                tags.append(tag)
+    return tags
+
+
+def filter_tags(
+        systems:list,
+        include:str='',
+        exclude:str='',
+        strict:bool=False,
+        ) -> list:
+    """Returns a filtered list of systems with or without specific tags.
+
+    You can `include` or `exclude` any number of tags, separated by blank spaces.
+    By default, the filters are triggered if any tag is found, i.e. *tag1 OR tag2*.
+    Set `strict=True` to require all tags to match, i.e. *tag1 AND tag2*.
+    """
+    systems = as_list(systems)
+    included_tags = include.split()
+    excluded_tags = exclude.split()
+    filtered_systems = []
+    for i in systems:
+        tags_found = list_tags(i)
+        if excluded_tags:
+            if strict and all(tag in tags_found for tag in excluded_tags):
+                continue
+            elif not strict and any(tag in tags_found for tag in excluded_tags):
+                continue
+        if included_tags:
+            if strict and not all(tag in tags_found for tag in included_tags):
+                continue
+            elif not strict and not any(tag in tags_found for tag in included_tags):
+                continue
+        filtered_systems.append(i)
+    return filtered_systems
+

{qrotor-4.3.0.dist-info → qrotor-4.4.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: qrotor
-Version: 4.3.0
+Version: 4.4.1
 Summary: QRotor
 Author: Pablo Gila-Herranz
 Author-email: pgila001@ikasle.ehu.eus

qrotor-4.4.1.dist-info/RECORD

@@ -0,0 +1,21 @@
+qrotor/__init__.py,sha256=rG2dH4QjsVUOMBhFnv5gXs3QnrUg7fywd5pIDmMBXcQ,246
+qrotor/_version.py,sha256=-0UGWvfKUxLJlpnjNakdqSmawlKdSDhL09z5yQDtirE,198
+qrotor/constants.py,sha256=YRri136Zg5dqqDS-180sxOB5ytBJW74msUbHYbrfiMc,6655
+qrotor/plot.py,sha256=iJWHohW8hvKGRUjoqLYyQXweqrahF0XOIyyhDJ05_bI,14171
+qrotor/potential.py,sha256=MsmUoac3wRhlIprY8ipThy0HNYaO8iRnfF51VsUJ5HU,18561
+qrotor/rotate.py,sha256=FppTiAwE3c7JtPyOGBF4YHxq9JzE-YilN_lpaOgPm9Q,8109
+qrotor/solve.py,sha256=YkOR1SJlpk41PCNEhslv6X3wV1TWMNztT78qX3Pngf0,10722
+qrotor/system.py,sha256=NQ7fcSo2R1QY1D0k9ymjJT9i9BSvuAOE7zqt5NJxFCQ,9946
+qrotor/systems.py,sha256=KbeaomvMcmQluJW2VMzQounu4qB42_jX2CU0ablDNCI,12389
+qrotor-4.4.1.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
+tests/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+tests/test_constants.py,sha256=YHKkPyZlzjchxxzON_VSNsQdKnpkknsFVoIA6TcUk70,399
+tests/test_potential.py,sha256=_Vq9t9Xm59kNbyYwXlRnvKcxwL7vntD2j14W2aUtF6I,1302
+tests/test_rotate.py,sha256=pbwLeET6mCw7x8nFFvwn5ZvONRzNsexjSB_SZq7cJ1s,1890
+tests/test_solve.py,sha256=tEjLUZC7oe6LCQD5b2xf2aaK9lu-zI4lzuPXOGR2GAs,861
+tests/test_system.py,sha256=36d-8AdoJdzq0O9_O3s8wwBPGa-M7A86YiHqhhAsCZ8,742
+tests/test_systems.py,sha256=wKaBDaF2QIvJAux5tsuFecp8oGx4LGNhWVJaCxNlb4g,1440
+qrotor-4.4.1.dist-info/METADATA,sha256=Nncza56dmFQXPwO-BjhSuj3uwE0wabhaxcdkt4SQp0I,9649
+qrotor-4.4.1.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
+qrotor-4.4.1.dist-info/top_level.txt,sha256=mLnYs07-amqX4TqbDV2_XvgdpHfgrYmzmYb7dwoh6EQ,13
+qrotor-4.4.1.dist-info/RECORD,,

{qrotor-4.3.0.dist-info → qrotor-4.4.1.dist-info}/top_level.txt

@@ -1 +1,2 @@
 qrotor
+tests

tests/test_constants.py

@@ -0,0 +1,13 @@
+import qrotor as qr
+
+
+def test_constants():
+    assert round(qr.B_CH3, 5) == 0.64518
+    assert round(qr.B_CD3, 5) == 0.32289
+    assert round(qr.B_NH3, 5) == 0.73569
+    assert round(qr.B_ND3, 5) == 0.36819
+    assert round(qr.Ry_to_eV, 5)  == 13.60569
+    assert round(qr.Ry_to_meV, 5) == 13605.69312
+    assert round(qr.eV_to_Ry, 5)  == 0.07350
+    assert round(qr.meV_to_Ry, 10) == .0000734986
+

tests/test_potential.py

@@ -0,0 +1,37 @@
+import qrotor as qr
+import aton
+
+
+folder = 'tests/samples/'
+structure = folder + 'CH3NH3.in'
+structure_120 = folder + 'CH3NH3_120.in'
+structure_60 = folder + 'CH3NH3_60.in'
+
+
+def test_save_and_load():
+    system = qr.System()
+    system.gridsize = 36
+    system.potential_name = 'sin'
+    system.B = 1
+    system.solve_potential()
+    potential_file = folder + '_temp_potential.csv'
+    # Remove the file if it exists
+    try:
+        aton.file.remove(potential_file)
+    except:
+        pass
+    qr.potential.save(system, comment='hi', filepath=potential_file)
+    system_new = qr.potential.load(potential_file)
+    assert system_new.gridsize == system.gridsize
+    assert round(system_new.potential_values[0], 5) == round(system.potential_values[0], 5)
+    assert round(system_new.potential_values[5], 5) == round(system.potential_values[5], 5)
+    assert round(system_new.potential_values[13], 5) == round(system.potential_values[13], 5)
+    assert system_new.comment == 'hi'
+    aton.file.remove(potential_file)
+    # If we don't provide a comment, it should be the name of the folder
+    system.comment = None
+    qr.potential.save(system, filepath=potential_file)
+    system_new = qr.potential.load(potential_file)
+    assert system_new.comment == 'samples'
+    aton.file.remove(potential_file)
+

tests/test_rotate.py

@@ -0,0 +1,53 @@
+import qrotor as qr
+import aton.api as api
+import aton.txt.extract as extract
+import aton.file as file
+
+
+folder = 'tests/samples/'
+structure = folder + 'CH3NH3.in'
+structure_120 = folder + 'CH3NH3_120.in'
+structure_60 = folder + 'CH3NH3_60.in'
+
+
+def test_rotate():
+    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)
+    for coord in CH3:
+        rotated_coord = api.pwx.get_atom(filepath=structure_120, position=coord, precision=2)
+        rotated_coord = extract.coords(rotated_coord)
+        coord = extract.coords(coord)
+        rotated_coord_rounded = []
+        coord_rounded = []
+        for i in rotated_coord:
+            rotated_coord_rounded.append(round(i, 2))
+        for i in coord:
+            coord_rounded.append(round(i, 2))
+        assert coord_rounded == rotated_coord_rounded
+    file.remove(structure_120)
+
+    # 60 degrees (it should change quite a lot)
+    ideal = [
+        '0.146468644022416   0.837865866372631   0.641449758215011',
+        '0.095062781582172   0.488975944606740   0.115053787468686',
+        '0.128156574395412   0.205890189020629   0.680672454316303',
+    ]
+    qr.rotate.input_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)
+        coord = extract.coords(coord)
+        rotated_coord_rounded = []
+        coord_rounded = []
+        for i in rotated_coord:
+            rotated_coord_rounded.append(round(i, 2))
+        for i in coord:
+            coord_rounded.append(round(i, 2))
+        assert coord_rounded == rotated_coord_rounded
+    file.remove(structure_60)
+

tests/test_solve.py

@@ -0,0 +1,28 @@
+import qrotor as qr
+
+
+def test_solve_zero():
+    system = qr.System()
+    system.gridsize = 50000
+    system.potential_name = 'zero'
+    system.B = 1
+    system.solve()
+    assert round(system.eigenvalues[0], 2) == 0.0
+    assert round(system.eigenvalues[1], 2) == 1.0
+    assert round(system.eigenvalues[2], 2) == 1.0
+    assert round(system.eigenvalues[3], 2) == 4.0
+    assert round(system.eigenvalues[4], 2) == 4.0
+    assert round(system.eigenvalues[5], 2) == 9.0
+    assert round(system.eigenvalues[6], 2) == 9.0
+    assert round(system.eigenvalues[7], 2) == 16.0
+    assert round(system.eigenvalues[8], 2) == 16.0
+
+
+def test_solve_potential():
+    system = qr.System()
+    system.gridsize = 500
+    system.potential_name = 'sin'
+    system.potential_constants = [0, 1, 3, 0]
+    system.solve_potential()
+    assert round(system.potential_max, 2) == 1.0
+

tests/test_system.py

@@ -0,0 +1,24 @@
+import qrotor as qr
+import numpy as np
+
+
+def test_phase():
+    sys = qr.System()
+    sys.B = 1.0
+    sys.potential_name = 'cos'
+    sys.gridsize = 10000
+    sys.solve()
+    # plus pi/2, which will be -3pi/2
+    sys.change_phase(0.5)
+    assert round(sys.grid[0], 2) == round(-np.pi * 3/2, 2)
+    # The first potential value should be 0,
+    # but remember that the potential offset is corrected
+    # so it should be half potential_max, so 1.0/2
+    assert round(sys.potential_values[0], 2) == 0.5
+    # minus pi, which will become -pi/2
+    sys.change_phase(-1)
+    assert round(sys.grid[0], 2) == round(-np.pi/2, 2)
+    assert round(sys.potential_values[0], 2) == 0.5
+    # Were eigenvalues calculated?
+    assert len(sys.eigenvalues) > 0
+

tests/test_systems.py

@@ -0,0 +1,30 @@
+import qrotor as qr
+
+
+def test_tags():
+    sys1 = qr.System(tags='tag1 tag2 tag3', comment='sys1', potential_name='zero')
+    sys2 = qr.System(tags='tag2 tag3 tag4', comment='sys2')
+    sys3 = qr.System(tags='tag4 tag5 tag6', comment='sys3')
+    sys1.solve(100)
+    test1 = qr.systems.filter_tags(sys1, include='tag4')
+    assert test1 == []
+    test2 = qr.systems.filter_tags([sys1, sys2], include='tag4 tag5', strict=False)
+    assert len(test2) == 1
+    assert test2[0].comment == 'sys2'
+    test3 = qr.systems.filter_tags([sys1, sys2], include='tag4 tag5', strict=True)
+    assert test3 == []
+    test4 = qr.systems.filter_tags([sys1, sys2, sys3], include='tag3 tag4', strict=False)
+    assert len(test4) == 3
+    test5 = qr.systems.filter_tags([sys1, sys2, sys3], include='tag3 tag4', strict=True)
+    assert len(test5) == 1
+    assert test5[0].comment == 'sys2'
+    test6 = qr.systems.filter_tags([sys1, sys2, sys3], include='tag3 tag4', exclude='tag6', strict=False)
+    assert len(test6) == 2
+    test7 = qr.systems.filter_tags([sys1, sys2, sys3], include='tag4', exclude='tag5 tag6', strict=True)
+    assert len(test7) == 1
+    assert test7[0].comment == 'sys2'
+    test8 = qr.systems.filter_tags([sys1, sys2, sys3], include='', exclude='tag1 tag2', strict=True)
+    assert len(test8) == 2
+    test9 = qr.systems.filter_tags([sys1, sys2, sys3], include='', exclude='tag1 tag2', strict=False)
+    assert test9[0].comment == 'sys3'
+

qrotor-4.3.0.dist-info/RECORD

@@ -1,14 +0,0 @@
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-qrotor/_version.py,sha256=yUq4NMbgza_UQXUxL5adzghdHM9U2mboRIIQkw4VrwE,198
-qrotor/constants.py,sha256=YRri136Zg5dqqDS-180sxOB5ytBJW74msUbHYbrfiMc,6655
-qrotor/plot.py,sha256=loyd-1sXvfD8_PyHCThE3VQpRC0qs1iONGY4LXjJyZ4,14086
-qrotor/potential.py,sha256=hKlDKA50Umwk0Tfzx4mUXHSWTcHQNqhHLA7T2XedtCY,18500
-qrotor/rotate.py,sha256=FppTiAwE3c7JtPyOGBF4YHxq9JzE-YilN_lpaOgPm9Q,8109
-qrotor/solve.py,sha256=YkOR1SJlpk41PCNEhslv6X3wV1TWMNztT78qX3Pngf0,10722
-qrotor/system.py,sha256=ahYurNUmVOV7B6aZSe7rhcruagj5rW9UClqG-H1vVvY,11454
-qrotor/systems.py,sha256=Hcx0QvMWpaPMfC6HWpkZPPWDyHk9rxWKdAxWNnD2NMg,8184
-qrotor-4.3.0.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
-qrotor-4.3.0.dist-info/METADATA,sha256=MJWzR5gyk2x4-VIWl2K7ReaJYb0uKMnRrh-iUvywBsE,9649
-qrotor-4.3.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-qrotor-4.3.0.dist-info/top_level.txt,sha256=SFRMgcJiR1GiEtZ4aLo-x5TdfSCo7Igxezp2qyI0u5A,7
-qrotor-4.3.0.dist-info/RECORD,,