Make codebase black

[niklassiemer]

Replaces #499 and adds workflows right away

[niklassiemer]

That was something I did not expect... The result of black codebase was after all not accepted by black?!?

--- pyiron_atomistics/thermodynamics/hessian.py	2022-01-20 10:20:22.931989 +0000
+++ pyiron_atomistics/thermodynamics/hessian.py	2022-01-20 10:20:33.322222 +0000
@@ -124,15 +124,18 @@
     def interactive_pressures_getter(self):
         return self._pressure
 
     def interactive_cells_setter(self, cell):
         if np.sum(self._stiffness_tensor) != 0:
-            epsilon = np.einsum(
-                "ij,jk->ik",
-                self.structure.cell,
-                np.linalg.inv(self._reference_structure.cell),
-            ) - np.eye(3)
+            epsilon = (
+                np.einsum(
+                    "ij,jk->ik",
+                    self.structure.cell,
+                    np.linalg.inv(self._reference_structure.cell),
+                )
+                - np.eye(3)
+            )
             epsilon = (epsilon + epsilon.T) * 0.5
             epsilon = np.append(
                 epsilon.diagonal(), np.roll(epsilon, -1, axis=0).diagonal()
             )
             pressure = -np.einsum("ij,j->i", self._stiffness_tensor, epsilon)
would reformat pyiron_atomistics/thermodynamics/hessian.py
Oh no! 💥 💔 💥
1 file would be reformatted, 108 files would be left unchanged.

Let's see if a second run also captures this change :)

[coveralls]

Pull Request Test Coverage Report for Build 1722855370

• 903 of 1280 (70.55%) changed or added relevant lines in 68 files are covered.
• 51 unchanged lines in 23 files lost coverage.
• Overall coverage decreased (-0.007%) to 70.154%

---

Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
pyiron_atomistics/atomistics/master/serial.py	0	1	0.0%
pyiron_atomistics/atomistics/structure/factory.py	19	20	95.0%
pyiron_atomistics/lammps/units.py	7	8	87.5%
pyiron_atomistics/vasp/interactive.py	1	2	50.0%
pyiron_atomistics/vasp/procar.py	0	1	0.0%
pyiron_atomistics/vasp/vasprun.py	11	12	91.67%
pyiron_atomistics/vasp/vaspsol.py	1	2	50.0%
pyiron_atomistics/atomistics/job/potentials.py	2	4	50.0%
pyiron_atomistics/atomistics/job/structurecontainer.py	4	6	66.67%
pyiron_atomistics/atomistics/master/parallel.py	0	2	0.0%

Files with Coverage Reduction	New Missed Lines	%
pyiron_atomistics/atomistics/master/murnaghan.py	1	72.15%
pyiron_atomistics/atomistics/master/phonopy.py	1	47.66%
pyiron_atomistics/atomistics/structure/atoms.py	1	74.86%
pyiron_atomistics/atomistics/structure/neighbors.py	1	95.63%
pyiron_atomistics/interactive/sxextoptint.py	1	32.52%
pyiron_atomistics/lammps/units.py	1	97.14%
pyiron_atomistics/sphinx/interactive.py	1	50.87%
pyiron_atomistics/sphinx/volumetric_data.py	1	72.97%
pyiron_atomistics/table/funct.py	1	59.74%
pyiron_atomistics/vasp/procar.py	1	30.86%

Totals
Change from base Build 1715012218:	-0.007%
Covered Lines:	11614
Relevant Lines:	16555

---

💛 - Coveralls