[pull] main from cyllab:main

.github/workflows/ci.yml

@@ -20,7 +20,7 @@ jobs:
         python -m pip install --upgrade pip
         pip install -r requirements.txt
     - name: Run tests
-      run: coverage run setup.py test
+      run: coverage run -m pytest
     - name: Verify Coverage
       if: github.event_name == 'push'
       uses: codecov/codecov-action@v1.5.2

ccinput/constants.py

@@ -142,7 +142,16 @@ class CalcType(Enum):
     "hf": ["hartreefock"],
     # Some old exotic semi-empirical methods in ORCA are missing
     "semiempirical": ["am1", "pm3", "pm6", "pm7", "mndo"],
-    "xtb": ["gfn2xtb", "xtb2", "xtb1", "gfn1xtb", "gfn0xtb", "gfnff", "gfn2xtbgfnff"],
+    "xtb": [
+        "gfn2xtb",
+        "xtb2",
+        "xtb1",
+        "gfn1xtb",
+        "gfn0xtb",
+        "gfnff",
+        "gfn2xtbgfnff",
+        "gxtb",
+    ],
     "special": ["hf3c", "pbeh3c", "r2scan3c", "b973c"],
     "mp2": ["mp2", "rimp2", "direct_mp2"],
     "cc": [
@@ -171,6 +180,7 @@ class CalcType(Enum):
     "xtb": [],
     "psi4": ["psi4"],
     "nwchem": [],
+    "pyscf": [],
 }
 
 # Synonym for each solvent.
@@ -1696,6 +1706,7 @@ class CalcType(Enum):
         "gfn0xtb": "gfn0-xtb",
         "gfnff": "gfn-ff",
         "gfn2xtbgfnff": "gfn2-xtb//gfn-ff",
+        "gxtb": "gxtb",
     },
     "psi4": {
         "hf": "scf",

ccinput/packages/nwchem.py

@@ -254,7 +254,7 @@ def add_option(self, key, option):
             # User has to put some of the following keyword as specification, independant of what calculation was specified in input
             if key in [
                 "string",
-                "freezing string sethod",
+                "freezing string method",
                 "fsm",
                 "freezing string",
             ]:

ccinput/packages/orca.py

@@ -189,9 +189,7 @@ def handle_command(self):
                         MO("in-LUMO.cube",{n_LUMO},0);
                         MO("in-LUMOA.cube",{n_LUMO1},0);
                         MO("in-LUMOB.cube",{n_LUMO2},0);
-                        """.split(
-                    "\n"
-                ),
+                        """.split("\n"),
             )
         elif self.calc.type == CalcType.FREQ:
             self.command_line = "FREQ "
@@ -429,9 +427,7 @@ def create_input_file(self):
             self.block_lines += """%{}
             {}
             end
-            """.format(
-                name, "\n".join(content).strip()
-            )
+            """.format(name, "\n".join(content).strip())
 
         self.block_lines += f"""%MaxCore {self.mem_per_core}"""