feat: ⚡ Add complete poetry (#26)

* feat: ⚡ Add complete `poetry`

* fix: 🔥 `__main__`

* fix: 🐛 Wrong call of `class`

* fix: 💚 Removed `python -m`

* docs: 📝 Update command

.github/workflows/pypi-publish.yml

@@ -15,9 +15,10 @@ jobs:
       fail-fast: false
       matrix:
         python-version:
-          - 3.7
           - 3.8
           - 3.9
+          - 3.10
+          # - 3.11
         os:
           - ubuntu-latest
           # - macOS-latest
@@ -34,7 +35,7 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         python -m pip install poetry
-        poetry install
+        poetry install --with dev
     - name: Lint with flake8
       run: |
         # stop the build if there are Python syntax errors or undefined names
@@ -45,7 +46,6 @@ jobs:
       run: |
         poetry run pytest -vv --diff-symbols
   deploy:
-
     runs-on: ubuntu-latest
     needs: build
     steps:

.github/workflows/python-package.yml

@@ -36,7 +36,7 @@ jobs:
       run: |
         python -m pip install --upgrade pip
         python -m pip install poetry
-        poetry install
+        poetry install --with dev
     - name: Lint with flake8
       run: |
         # stop the build if there are Python syntax errors or undefined names
@@ -46,4 +46,3 @@ jobs:
     - name: Test with pytest
       run: |
         poetry run pytest -vv --diff-symbols --cov test
-        poetry run python -m tanabesugano

README.md

@@ -49,14 +49,14 @@ The **TanabeSugano**-application can be installed and run:
 
     #locally
     python setup.py install
-    python -m tanabesugano
+    tanabesugano
 ```
 
 
 The options of the **TanabeSugano**-application are:
 
 ```console
-    python -m tanabesugano --help
+    tanabesugano --help
 
     usage: __main__.py [-h] [-d D] [-Dq DQ] [-cut CUT] [-B B B] [-C C C] [-n N]
                    [-ndisp] [-ntxt] [-slater]

pyproject.toml

@@ -1,17 +1,17 @@
 [tool.poetry]
 name = "tanabesugano"
-version = "1.2.0"
+version = "1.3.0"
 description = "A python-solver for Tanabe-Sugano and Energy-Correlation diagrams"
-authors = ["Anselm Hahn <Anselm.Hahn@gmail.com>"]
-maintainers = ["Anselm Hahn <Anselm.Hahn@gmail.com>"]
+authors = ["Anselm Hahn <anselm.hahn@gmail.com>"]
+maintainers = ["Anselm Hahn <anselm.hahn@gmail.com>"]
 readme = "README.md"
 license = "MIT"
 keywords = [
         "terminal",
         "data-visualization",
         "tanabe-sugano",
         "energy-correlation",
-        "complex-ions"
+        "complex-ions",
 ]
 repository = "https://github.com/Anselmoo/TanabeSugano"
 homepage = "https://pypi.org/project/TanabeSugano"
@@ -25,34 +25,38 @@ classifiers = [
         "Operating System :: Unix",
         "Operating System :: Microsoft :: Windows",
         "Programming Language :: Python :: 3",
-        "Programming Language :: Python :: 3.7",
         "Programming Language :: Python :: 3.8",
         "Programming Language :: Python :: 3.9",
+        "Programming Language :: Python :: 3.10",
+        "Programming Language :: Python :: 3.11",
         "Topic :: System :: Shells",
         "Topic :: Scientific/Engineering :: Visualization",
         "Topic :: Scientific/Engineering :: Chemistry",
         "Topic :: Scientific/Engineering :: Physics",
-        "Topic :: Utilities"
+        "Topic :: Utilities",
 ]
 include = ["LICENSE", "example/**"]
 exclude = ["test/**/*.py"]
 
-[tool.poetry.dependencies]
-python = ">=3.7.1,<4.0"
-pandas = "^1.2.4"
-numpy = "^1.20.3"
-matplotlib = "^3.4.2"
-prettytable = "^2.1.0"
+        [tool.poetry.dependencies]
+        python = ">=3.8.1,<4.0"
+        pandas = "^1.2.4"
+        numpy = "^1.20.3"
+        matplotlib = "^3.4.2"
+        prettytable = "^2.1.0"
 
-[tool.poetry.dev-dependencies]
-pytest = "^6.2.4"
-pytest-clarity = "^1.0.1"
-pytest-cov = "^2.12.1"
-flake8 = "^3.9.2"
-black = "^21.6b0"
-isort = "^5.8.0"
+        [tool.poetry.group.dev.dependencies]
+        pytest = "^7.2.0"
+        pytest-clarity = "^1.0.1"
+        pytest-cov = "^4.0.0"
+        flake8 = "^6.0.0"
+        black = "^22.12.0"
+        isort = "^5.11.4"
+        pytest-console-scripts = "^1.3.1"
 
 [build-system]
 requires = ["poetry-core>=1.0.0"]
 build-backend = "poetry.core.masonry.api"
 
+[tool.poetry.scripts]
+tanabesugano = "tanabesugano.cmd:cmd_line"

tanabesugano/__init__.py

@@ -1 +1 @@
-__version__ = "1.2.0"
+__version__ = "1.3.0"

tanabesugano/batch.py

@@ -147,5 +147,6 @@ def return_result(self) -> List[dict]:
 
 
 if __name__ == "__main__":
-    res = Batch().calculation()
+    res = Batch()
+    res.calculation()
     print(res.return_result)

tanabesugano/__main__.py → tanabesugano/cmd.py

@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 import argparse
 
-import matplotlib.pylab as plt
+import matplotlib.pyplot as plt
 import numpy as np
 from prettytable import PrettyTable
 
@@ -41,21 +41,21 @@ def __init__(
     def plot(self):
 
         # Figure one for classical Tanabe-Sugano-Diagram with B-dependency
-        fig_1 = plt.figure(1)
+        plt.figure(1)
+
+        # Set Window Title
 
-        fig_1.canvas.set_window_title("Tanabe-Sugano-Diagram")
         for i in range(self._size + 1):
             plt.plot(self.delta_B, self.result[i, :] / self.B, ls="--")
-        # plt.title( 'Tanabe-Sugano-Diagram' )
+        plt.title("Tanabe-Sugano-Diagram")
         plt.ylabel("$E/B$")
         plt.xlabel("$\Delta/B$")
 
         # Figure one for Energy-Correlation-Diagram Dq-Energy versus State-Energy
-        fig_2 = plt.figure(2)
-        fig_2.canvas.set_window_title("DD excitations -Diagram")
+        plt.figure(2)
         for i in range(self._size + 1):
             plt.plot(self.e_range * 10.0, self.result[i, :], ls="--")
-        # plt.title( 'DD excitations -Diagram' )
+        plt.title("DD excitations -Diagram")
         plt.ylabel("$dd-state-energy\,(1/cm)$")
         plt.xlabel("$10Dq\,(1/cm)$")
 
@@ -195,7 +195,7 @@ def ts_print(self, states, dq_ci=None):
         for irreducible in states.keys():
             for energy in states[irreducible]:
                 cut["state"][count] = irreducible
-                cut["cm"][count] = np.int(np.round(energy, 0))
+                cut["cm"][count] = np.round(energy, 0).astype(int)
                 cut["eV"][count] = np.round(energy * 0.00012, 4)
 
                 count += 1
@@ -227,7 +227,7 @@ def ts_print(self, states, dq_ci=None):
         )
 
 
-if __name__ == "__main__":
+def cmd_line() -> None:
     description = (
         "A python-based Eigensolver for Tanabe-Sugano- & Energy-Correlation-Diagrams "
         "based on the original three proposed studies of *Yukito Tanabe and Satoru Sugano* "

tanabesugano/matrices.py

@@ -280,7 +280,7 @@ def solver(self):
 
         GS = np.array([-12 * self.Dq - 15 * self.B])
 
-        A_4_2 = np.array([0], dtype=np.float)
+        A_4_2 = np.array([0], dtype=np.float64)
         T_4_2 = np.array([-2 * self.Dq - 15 * self.B]) - GS
 
         A_2_1 = np.array([-2 * self.Dq - 11 * self.B + 3 * self.C]) - GS
@@ -637,7 +637,7 @@ def solver(self):
 
         GS = np.array([-6 * self.Dq - 21 * self.B])
 
-        E_5_1 = np.array([0], dtype=np.float)
+        E_5_1 = np.array([0], dtype=np.float64)
         T_5_2 = np.array([4 * self.Dq - 21 * self.B]) - GS
 
         A_3_1 = np.array([-6 * self.Dq - 12 * self.B + 4 * self.C]) - GS
@@ -1394,7 +1394,7 @@ def solver(self):
 
         GS = np.array([-4 * self.Dq - 21 * self.B])
 
-        T_5_2 = np.array([0], dtype=np.float)
+        T_5_2 = np.array([0], dtype=np.float64)
 
         E_5_1 = np.array([6 * self.Dq - 21 * self.B]) - GS
 

tanabesugano/test/test_front.py

@@ -1,7 +1,13 @@
-from tanabesugano import __main__ as frontapp
+from tanabesugano import cmd as frontapp
+from typing import Any
 
 
 def test_frontapp():
     return frontapp.CMDmain(
         Dq=4000.0, B=400.0, C=3600.0, nroots=100, d_count=5
     ).calculation()
+
+
+def test_cmd(script_runner: Any) -> None:
+    ret = script_runner.run("tanabesugano", "--help")
+    assert ret.success