Use labels as defaults, not strings

grimme-lab · Sep 17, 2024 · ec2e50b · ec2e50b
1 parent cb8fa6e
commit ec2e50b
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Showing 5 changed files with 9 additions and 9 deletions.
diff --git a/src/dxtb/_src/calculators/config/integral.py b/src/dxtb/_src/calculators/config/integral.py
@@ -109,6 +109,7 @@ def __init__(
                 labels.INTDRIVER_LIBCINT,
                 labels.INTDRIVER_ANALYTICAL,
                 labels.INTDRIVER_AUTOGRAD,
+                labels.INTDRIVER_LEGACY,
             ):
                 raise ValueError(f"Unknown integral driver '{driver}'.")
 

diff --git a/src/dxtb/_src/calculators/config/main.py b/src/dxtb/_src/calculators/config/main.py
@@ -103,7 +103,7 @@ def __init__(
         dtype: torch.dtype = get_default_dtype(),
         # SCF
         maxiter: int = defaults.MAXITER,
-        mixer: str = defaults.MIXER,
+        mixer: str | int = defaults.MIXER,
         damp: float = defaults.DAMP,
         guess: str | int = defaults.GUESS,
         scf_mode: str | int = defaults.SCF_MODE,

diff --git a/src/dxtb/_src/calculators/config/scf.py b/src/dxtb/_src/calculators/config/scf.py
@@ -99,7 +99,7 @@ def __init__(
         strict: bool = False,
         guess: str | int = defaults.GUESS,
         maxiter: int = defaults.MAXITER,
-        mixer: str = defaults.MIXER,
+        mixer: str | int = defaults.MIXER,
         damp: float = defaults.DAMP,
         scf_mode: str | int = defaults.SCF_MODE,
         scp_mode: str | int = defaults.SCP_MODE,

diff --git a/src/dxtb/_src/constants/defaults.py b/src/dxtb/_src/constants/defaults.py
@@ -52,7 +52,7 @@
 EINSUM_OPTIMIZE = "greedy"
 """Optimization algorithm for `einsum`."""
 
-METHOD = "gfn1"
+METHOD = labels.GFN1_XTB
 """General method for calculation from the xtb family."""
 
 METHOD_CHOICES = ["gfn1", "gfn1-xtb", "gfn2", "gfn2-xtb"]
@@ -118,7 +118,7 @@
 
 # SCF settings
 
-GUESS = "eeq"
+GUESS = labels.GUESS_EEQ
 """Initial guess for orbital charges."""
 
 GUESS_CHOICES = ["eeq", "sad"]
@@ -130,13 +130,13 @@
 MAXITER = 100
 """Maximum number of SCF iterations."""
 
-MIXER = "broyden"
+MIXER = labels.MIXER_BROYDEN
 """SCF mixing scheme for convergence acceleration."""
 
 MIXER_CHOICES = ["anderson", "broyden", "simple"]
 """List of possible choices for ``MIXER``."""
 
-SCF_MODE = "nonpure"
+SCF_MODE = labels.SCF_MODE_IMPLICIT_NON_PURE
 """
 Whether to use full gradient tracking in SCF, make use of the implicit
 function theorem as provided by ``xitorch.optimize.equilibrium``, or use the
@@ -156,7 +156,7 @@
 ]
 """List of possible choices for ``SCF_MODE``."""
 
-SCP_MODE = "potential"
+SCP_MODE = labels.SCP_MODE_POTENTIAL
 """
 Type of self-consistent parameter, i.e., which quantity is converged in the SCF
 iterations.
@@ -207,7 +207,7 @@
 }
 """Convergence thresholds for different float data types."""
 
-FERMI_PARTITION = "equal"
+FERMI_PARTITION = labels.FERMI_PARTITION_EQUAL
 """Partitioning scheme for electronic free energy."""
 
 FERMI_PARTITION_CHOICES = ["equal", "atomic"]

diff --git a/test/test_config/test_main.py b/test/test_config/test_main.py
@@ -23,7 +23,6 @@
 import pytest
 
 from dxtb._src.constants import defaults, labels
-from dxtb._src.exlibs.available import has_libcint
 from dxtb._src.typing import get_default_device, get_default_dtype
 from dxtb.config import Config as Cfg