Started code clean-up

.flake8

@@ -1,3 +1,3 @@
 [flake8]
 max-line-length = 200
-ignore = E203, E741, N803, N806, N813, W503
+ignore = E203, E741, N801, N802, N803, N806, N812, N813, W503

.pre-commit-config.yaml

@@ -1,7 +1,7 @@
 ---
 repos:
   - repo: https://github.com/ambv/black
-    rev: 23.12.1
+    rev: 24.1.1
     hooks:
       - id: black
         additional_dependencies:
@@ -51,4 +51,4 @@ repos:
     hooks:
       - id: pydocstyle
         args:
-          - --ignore=D100,D101,D104,D203,D213,D406,D407,D413,R0915
+          - --ignore=D100,D101,D104,D203,D213,D406,D407,D413

.pylintrc

@@ -10,4 +10,5 @@ disable=duplicate-code,
         too-many-branches,
         too-many-instance-attributes,
         too-many-locals,
-        too-many-nested-blocks
+        too-many-nested-blocks,
+        too-many-statements

.readthedocs.yaml

@@ -0,0 +1,9 @@
+version: 2
+
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+
+sphinx:
+  configuration: docs/conf.py

README.md

@@ -1,5 +1,3 @@
-[![Build Status](https://travis-ci.com/erikkjellgren/SlowQuant.svg?branch=master)](https://travis-ci.com/erikkjellgren/SlowQuant)
-[![Coverage Status](https://coveralls.io/repos/github/erikkjellgren/SlowQuant/badge.svg?branch=master)](https://coveralls.io/github/erikkjellgren/SlowQuant?branch=master)
 [![Documentation Status](https://readthedocs.org/projects/slowquant/badge/?version=latest)](http://slowquant.readthedocs.io/en/latest/?badge=latest)
 
 # SlowQuant
@@ -33,6 +31,7 @@ Just use [PySCF](https://github.com/pyscf/pyscf) instead.
 
 | Feature               | Last living commit                       |
 |-----------------------|------------------------------------------|
+| KS-DFT                | 1b9c5669ab72dfceee0a69c8dca1c67dd4b31bfd |
 | MP2                   | 46bf811dfcf217ce0c37ddec77d34ef00da769c3 |
 | RPA                   | 46bf811dfcf217ce0c37ddec77d34ef00da769c3 |
 | Geometry Optimization | 46bf811dfcf217ce0c37ddec77d34ef00da769c3 |

slowquant/SlowQuant.py

@@ -1,6 +1,4 @@
 # pylint: disable=C0103
-from slowquant.dft.dftclass import _KSDFT
-from slowquant.grid.gridclass import _Grid
 from slowquant.hartreefock.hartreefockclass import _HartreeFock
 from slowquant.logger import _Logger
 from slowquant.molecularintegrals.integralclass import _Integral
@@ -11,11 +9,10 @@
 class SlowQuant:
     def __init__(self) -> None:
         """Initialize SlowQuant."""
-        self.molecule: _Molecule | None = None
+        self.molecule: _Molecule
         self.integral: _Integral
         self.hartree_fock: _HartreeFock
         self.properties: _Properties
-        self.grid: _Grid
         self.logger = _Logger()
 
     def set_molecule(
@@ -44,10 +41,9 @@ def set_basis_set(self, basis_set: str) -> None:
         Args:
             basis_set: Name of basis set.
         """
-        if self.molecule is not None:
+        if hasattr(self, "molecule"):
             self.molecule._set_basis_set(basis_set)  # pylint: disable=W0212
             self.integral = _Integral(self.molecule)
-            self.grid = _Grid(self.molecule)
         else:
             self.logger.add_to_log("Cannot set basis set, molecule is not defined.", is_warning=True)
 
@@ -58,7 +54,3 @@ def init_hartree_fock(self) -> None:
     def init_properties(self) -> None:
         """Initialize Hartree-Fock module."""
         self.properties = _Properties(self.molecule, self.integral)
-
-    def init_kohn_sham_dft(self) -> None:
-        """Initialize Kohn-Sham DFT module."""
-        self.ksdft = _KSDFT(self.molecule, self.integral, self.grid)