Fixed Turbomole input set generator.

Matgenix · Mar 25, 2024 · a828104 · a828104
1 parent 1bcd5a4
commit a828104
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Showing 3 changed files with 8 additions and 7 deletions.
diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml
@@ -22,7 +22,7 @@ jobs:
       - name: Install dependencies & package
         run: |
           python -m pip install --upgrade pip
-          pip install .[strict,tests,dev]
+          pip install .[tests,dev]
           pip install .
 
       - name: Lint

diff --git a/src/atomate2/turbomole/jobs/core.py b/src/atomate2/turbomole/jobs/core.py
@@ -13,6 +13,7 @@
 from atomate2.turbomole.sets.core import (
     BaseTurbomoleInputGenerator,
     TurbomoleDefineInputGenerator,
+    TurbomoleInputGenerator,
 )
 from jobflow import Maker, Response, job
 from monty.os import cd, makedirs_p
@@ -147,7 +148,7 @@ class DscfMaker(BaseTurbomoleMaker):
     """Base maker for dscf jobs."""
 
     input_set_generator: BaseTurbomoleInputGenerator = field(
-        default_factory=BaseTurbomoleInputGenerator
+        default_factory=TurbomoleInputGenerator
     )
     tm_exec: str = "dscf"
     name: str = "dscf"
@@ -162,7 +163,7 @@ class RidftMaker(BaseTurbomoleMaker):
     """Base maker for ridft jobs."""
 
     input_set_generator: BaseTurbomoleInputGenerator = field(
-        default_factory=BaseTurbomoleInputGenerator
+        default_factory=TurbomoleInputGenerator
     )
     tm_exec: str = "ridft"
     name: str = "ridft"
@@ -177,7 +178,7 @@ class RiperMaker(BaseTurbomoleMaker):
     """Base maker for riper jobs."""
 
     input_set_generator: BaseTurbomoleInputGenerator = field(
-        default_factory=BaseTurbomoleInputGenerator
+        default_factory=TurbomoleInputGenerator
     )
     tm_exec: str = "riper"
     name: str = "riper"
@@ -192,7 +193,7 @@ class JobexMaker(BaseTurbomoleMaker):
     """Base maker for jobex jobs."""
 
     input_set_generator: BaseTurbomoleInputGenerator = field(
-        default_factory=BaseTurbomoleInputGenerator
+        default_factory=TurbomoleInputGenerator
     )
     tm_exec: str = "jobex"
     name: str = "jobex"

diff --git a/tests/sets/test_core.py b/tests/sets/test_core.py
@@ -4,9 +4,9 @@
 import pytest
 from atomate2.turbomole.sets.base import DefineInputSet, TurbomoleInputSet
 from atomate2.turbomole.sets.core import (
-    BaseTurbomoleInputGenerator,
     DscfInputGenerator,
     TurbomoleDefineInputGenerator,
+    TurbomoleInputGenerator,
 )
 from monty.tempfile import ScratchDir
 from pymatgen.core import Lattice, Molecule, Structure
@@ -131,7 +131,7 @@ def test_define_explicit_insertion() -> None:
 
 
 def test_turbomole_inp_gen() -> None:
-    turbomol_inp_gen = BaseTurbomoleInputGenerator()
+    turbomol_inp_gen = TurbomoleInputGenerator()
     assert isinstance(turbomol_inp_gen.get_input_set(), TurbomoleInputSet)