Update to xtb 6.4.1 (#69)

- remove Travis-CI integration, enable Ubuntu on GHA
- update dipole test in QCSchema runner

.github/workflows/build.yml

@@ -3,8 +3,12 @@ name: CI
 on: [push, pull_request]
 
 jobs:
-  osx-build:
-    runs-on: macos-10.15
+  build:
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: [macos-latest, ubuntu-latest]
 
     steps:
     - uses: actions/checkout@v2

.github/workflows/python-linter.yml

@@ -38,7 +38,7 @@ jobs:
     - name: Install dependencies
       run: |
         python -m pip install --upgrade pip
-        pip install mypy
+        pip install mypy types-setuptools
         if [ -f requirements.txt ]; then pip install -r requirements.txt; fi
     - name: Typecheck with mypy
       run: |

xtb/interface.py

@@ -260,12 +260,12 @@ class Molecule(Environment):
 
     def __init__(
         self,
-        numbers: np.ndarray,
-        positions: np.ndarray,
+        numbers,
+        positions,
         charge: Optional[float] = None,
         uhf: Optional[int] = None,
-        lattice: Optional[np.ndarray] = None,
-        periodic: Optional[np.ndarray] = None,
+        lattice = None,
+        periodic = None,
     ):
         """Create new molecular structure data"""
         Environment.__init__(self)

xtb/qcschema/test_qcschema.py

@@ -63,7 +63,7 @@ def test_gfn2xtb_energy():
         }
     )
     dipole_moment = np.array(
-        [0.3345064021648074, -1.0700925215553294, -1.2299195418603437]
+        [0.3345115197707647, -1.0701017905608206, -1.2299212343599290]
     )
 
     atomic_result = run_qcschema(atomic_input)