move bias_register to core.register

src/gdpx/bias/__init__.py

@@ -2,11 +2,7 @@
 # -*- coding: utf-8 -*-
 
 
-
-from typing import List
-
-from ..core.register import Register, registers
-bias_register = Register("bias")
+from ..core.register import registers
 
 """Add bias on potential energy surface. 
 
@@ -16,27 +12,27 @@
 """
 
 from .afir import AFIRCalculator
-bias_register.register("afir")(AFIRCalculator)
+registers.bias.register("afir")(AFIRCalculator)
 
 from .bondboost import BondBoostCalculator
-bias_register.register("bondboost")(BondBoostCalculator)
+registers.bias.register("bondboost")(BondBoostCalculator)
 
 # from .harmonic import HarmonicBias
 # bias_register.register("harmonic")(HarmonicBias)
 
 from .harmonic import DistanceHarmonicCalculator, PlaneHarmonicCalculator
-bias_register.register("distance_harmonic")(DistanceHarmonicCalculator)
-bias_register.register("plane_harmonic")(PlaneHarmonicCalculator)
+registers.bias.register("distance_harmonic")(DistanceHarmonicCalculator)
+registers.bias.register("plane_harmonic")(PlaneHarmonicCalculator)
 
 # - gaussian
 
 # from .gaussian import GaussianCalculator
 # bias_register.register("gaussian")(GaussianCalculator)
 
 from .gaussian import BondGaussianCalculator, CenterOfMassGaussianCalculator, RMSDGaussian
-bias_register.register("bond_gaussian")(BondGaussianCalculator)
-bias_register.register("center_of_mass_gaussian")(CenterOfMassGaussianCalculator)
-bias_register.register("rmsd_gaussian")(RMSDGaussian)
+registers.bias.register("bond_gaussian")(BondGaussianCalculator)
+registers.bias.register("center_of_mass_gaussian")(CenterOfMassGaussianCalculator)
+registers.bias.register("rmsd_gaussian")(RMSDGaussian)
 
 
 if __name__ == "__main__":

src/gdpx/core/register.py

@@ -98,6 +98,9 @@ class registers:
     #: Builders.
     builder: Register = Register("builder")
 
+    #: Bias.
+    bias: Register = Register("bias")
+
     #: Colvars.
     colvar: Register = Register("colvar")
 
@@ -161,6 +164,8 @@ def create(
     ("gdpx.potential", ["managers"]),
     # -- dataloaders (datasets)
     ("gdpx.data", ["dataset"]),
+    # -- bias
+    ("gdpx", ["bias"]),
     # -- builders
     ("gdpx", ["builder"]),
     # -- genetic-algorithm-related

src/gdpx/potential/__init__.py

@@ -9,7 +9,6 @@
 
 from .. import config
 from ..core.register import registers
-from ..bias import bias_register
 
 
 if __name__ == "__main__":

src/gdpx/potential/managers/bias.py

@@ -6,7 +6,7 @@
 
 from . import registers
 from . import AbstractPotentialManager, DummyCalculator
-from .. import bias_register
+
 
 """This manager registers ALL bias calculators."""
 
@@ -51,7 +51,8 @@ def register_calculator(self, calc_params, *agrs, **kwargs) -> None:
         # - instantiate calculator
         calc = DummyCalculator()
         if self.calc_backend == "ase":
-            calc = bias_register[bias_type](**calc_params)
+            bias_cls = registers.bias[bias_type]
+            calc = bias_cls(**calc_params)
         else:
             ...