orto 1.14.0__py3-none-any.whl → 1.14.1__py3-none-any.whl

orto/__version__.py

@@ -1 +1 @@
-__version__ = '1.14.0'
+__version__ = '1.14.1'

orto/extractor.py

@@ -380,6 +380,81 @@ class ExchangeCouplingExtractor(extto.BetweenExtractor):
         return _ext.data
 
 
+class AILFTOrbMatrixExtractor(extto.BetweenExtractor):
+    '''
+    Extracts AI-LFT orbital matrix from Orca output file
+    '''
+    # Regex Start Pattern
+    START_PATTERN = rb'(?<=Ligand field one-electron matrix VLFT \(a.u.\) : )' # noqa
+
+    # Regex End Pattern
+    END_PATTERN = rb'(?=-------------------------------------------------)'
+
+    MODIFIERS = [re.MULTILINE]
+
+    @property
+    def data(self) -> list[NDArray]:
+        '''
+        AI-LFT matrices, one per block, in atomic units
+        '''
+        return self._data
+
+    @staticmethod
+    def _process_block(block: str) -> NDArray:
+        '''
+        Converts single block into data entries described in self.data
+
+        Parameters
+        ----------
+        block: str
+            String block extracted from file
+
+        Returns
+        -------
+        ndarray of floats
+            Keys described in self.data
+        '''
+
+        # Find number of orbitals from header of matrix
+        orb_list = re.findall(
+            r'Orbital[\sxyzd2f3\-]+\n',
+            block
+        )
+        n_orbs = len(orb_list[0].split()) - 1
+
+        rows = re.findall(
+            rf'((?:\s+\-?\d\.\d{{6}}){{{n_orbs:d}}})', # noqa
+            block
+        )
+
+        matrix = np.array([
+            [float(ve) for ve in row.split()]
+            for row in rows
+        ])
+
+        return matrix
+
+    @classmethod
+    def extract(cls, file_name: str | pathlib.Path) -> list[NDArray]: # noqa
+        '''
+        Convenience method which instantiates class, extracts blocks, and
+        returns processed datasets
+
+        Parameters
+        ----------
+        file_name: str | pathlib.Path
+            File to parse
+
+        Returns
+        -------
+        list[ndarray of floats]
+            Each entry contains processed data, as defined in cls.data
+        '''
+        _ext = cls()
+        _ext(file_name, process=True)
+        return _ext.data
+
+
 class AILFTOrbEnergyExtractor(extto.BetweenExtractor):
     '''
     Extracts AI-LFT orbital energies from Orca output file
@@ -2292,7 +2367,7 @@ class StructureInputExtractor(extto.BetweenExtractor):
 
         # Get labels and coordinates
         all_info = re.findall(
-            r'([A-Za-z]+\s*-?\d\.\d*\s+-?\d\.\d*\s+-?\d\.\d*)',
+            r'([A-Za-z]+\s*-?\d*\.\d*\s+-?\d*\.\d*\s+-?\d*\.\d*)',
             block
         )
 

{orto-1.14.0.dist-info → orto-1.14.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: orto
-Version: 1.14.0
+Version: 1.14.1
 Summary: A package to make life easier when performing Orca calculations.
 Home-page: https://orto.kragskow.group
 Author: Jon Kragskow

{orto-1.14.0.dist-info → orto-1.14.1.dist-info}/RECORD

@@ -1,17 +1,17 @@
 orto/__init__.py,sha256=IedlltYr3qYZxChNUdz62qogXA9Pos_MUvXdGXqAa0E,41
-orto/__version__.py,sha256=a0H_nixWnevEPH1fGr3Gt60iHwZZkGyMjJuE34aHiPI,23
+orto/__version__.py,sha256=eyARjsqZfiB7blnKzG-sgKU2HEsI143aQSUAfhkeA8U,23
 orto/cli.py,sha256=pyWz9CDKyoMyJtKlc68iW-9cZZc0VF6o44lmtvA4RC8,115549
 orto/constants.py,sha256=anxaiTykO8Q_CXliR7zuOAdnXZrQ2-C4ndaviyl7kGc,419
 orto/data.py,sha256=uHxgL-RIwQD61ZsrJPbrS0NBPDb3qIeLSbnpjlsPmiI,18225
 orto/exceptions.py,sha256=D7oNeAEGeJNt5thzt6PaCn5FY6JcbJOWUE1N1LVhhuE,159
-orto/extractor.py,sha256=w_vfJdRzweshv5iU_3Jp2JezbNYcrAK9Ntp3e21y7aU,87484
+orto/extractor.py,sha256=PpaR9F7yW0cJIDuvuuJSbvqAftmlj9sZmgb7g91c0Wo,89391
 orto/input.py,sha256=uUQV6A-8D0GZpRoY1rKK_aUPmk9kVVTnMzTHuisP5t4,11888
 orto/job.py,sha256=tDiz9omFwinoYJamgz66MZez0Ee9HMhuCIAeHMhXRF8,5916
 orto/plotter.py,sha256=gw1oSPilWvUO__CjIq8gP9a8_Xq0078VE9porOPvhCc,19661
 orto/utils.py,sha256=2vMUQa_QPi7RbBdZN9EUara6A58GLZkJb9TfMTbBroU,11259
-orto-1.14.0.dist-info/licenses/LICENSE,sha256=46mU2C5kSwOnkqkw9XQAJlhBL2JAf1_uCD8lVcXyMRg,7652
-orto-1.14.0.dist-info/METADATA,sha256=2vtJud8HPH2truQHNmvadsmMy2RFBd5pl6HveXa6Qa8,1185
-orto-1.14.0.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
-orto-1.14.0.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
-orto-1.14.0.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
-orto-1.14.0.dist-info/RECORD,,
+orto-1.14.1.dist-info/licenses/LICENSE,sha256=46mU2C5kSwOnkqkw9XQAJlhBL2JAf1_uCD8lVcXyMRg,7652
+orto-1.14.1.dist-info/METADATA,sha256=SIjGV-P2CGJOphlqcU2uPPSDh7ZGufEIbFJkoc5bMS4,1185
+orto-1.14.1.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+orto-1.14.1.dist-info/entry_points.txt,sha256=HXenCglMp_03JkN34pK2phkjXK9CFcXTGHKv5QaVY8I,39
+orto-1.14.1.dist-info/top_level.txt,sha256=hQ-z28gTN_FZ2B5Kiwxr_9cUTcCoib9W5HjbkceDXw4,5
+orto-1.14.1.dist-info/RECORD,,

{orto-1.14.0.dist-info → orto-1.14.1.dist-info}/WHEEL

@@ -1,5 +1,5 @@
 Wheel-Version: 1.0
-Generator: setuptools (80.9.0)
+Generator: setuptools (80.10.2)
 Root-Is-Purelib: true
 Tag: py3-none-any