From 2c68944980c4aae783cf57c9f5e64696e47224f9 Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Mon, 6 Nov 2023 10:55:12 +0100
Subject: [PATCH] Supported options are now a class attribute.
---
gext/descriptors.py | 4 ++++
gext/fitting.py | 18 ++++++++++--------
gext/main.py | 18 +++++++++---------
3 files changed, 23 insertions(+), 17 deletions(-)
diff --git a/gext/descriptors.py b/gext/descriptors.py
index f1f6657..e7813e4 100644
--- a/gext/descriptors.py
+++ b/gext/descriptors.py
@@ -7,6 +7,8 @@ class Distance:
"""Distance matrix descriptors."""
+ supported_options = {}
+
def __init__(self, **kwargs):
self.set_options(**kwargs)
@@ -24,6 +26,8 @@ class Coulomb(Distance):
"""Coulomb matrix descriptors."""
+ supported_options = {}
+
def compute(self, coords: np.ndarray) -> np.ndarray:
"""Compute the Coulomb matrix as a descriptor."""
return 1.0/super().compute(coords)
diff --git a/gext/fitting.py b/gext/fitting.py
index 1d9fe93..811434e 100644
--- a/gext/fitting.py
+++ b/gext/fitting.py
@@ -8,8 +8,9 @@ class AbstractFitting(abc.ABC):
"""Base class for fitting schemes."""
+ supported_options = {}
+
def __init__(self, **kwargs):
- self.supported_options = {}
self.set_options(**kwargs)
@abc.abstractmethod
@@ -26,7 +27,6 @@ class AbstractFitting(abc.ABC):
if option not in self.options:
self.options[option] = default_value
-
@abc.abstractmethod
def fit(self, vectors: List[np.ndarray], target:np.ndarray):
"""Base method for computing new fitting coefficients."""
@@ -45,10 +45,11 @@ class LeastSquare(AbstractFitting):
"""Simple least square minimization fitting."""
+ supported_options = {
+ "regularization": 0.0,
+ }
+
def __init__(self, **kwargs):
- self.supported_options = {
- "regularization": 0.0,
- }
super().__init__(**kwargs)
def set_options(self, **kwargs):
@@ -70,10 +71,11 @@ class QuasiTimeReversible(AbstractFitting):
"""Quasi time reversible fitting scheme. Not yet implemented."""
+ supported_options = {
+ "regularization": 0.0,
+ }
+
def __init__(self, **kwargs):
- self.supported_options = {
- "regularization": 0.0,
- }
super().__init__(**kwargs)
def set_options(self, **kwargs):
diff --git a/gext/main.py b/gext/main.py
index 76af6a8..46d7e7f 100644
--- a/gext/main.py
+++ b/gext/main.py
@@ -14,16 +14,16 @@ class Extrapolator:
it requires the number of electrons, the number of basis functions
and the number of atoms of the molecule."""
- def __init__(self, nelectrons: int, nbasis: int, natoms: int, **kwargs):
+ supported_options = {
+ "verbose": False,
+ "nsteps": 6,
+ "descriptor": "distance",
+ "fitting": "leastsquare",
+ "allow_partially_filled": True,
+ "store_overlap": True,
+ }
- self.supported_options = {
- "verbose": False,
- "nsteps": 6,
- "descriptor": "distance",
- "fitting": "leastsquare",
- "allow_partially_filled": True,
- "store_overlap": True,
- }
+ def __init__(self, nelectrons: int, nbasis: int, natoms: int, **kwargs):
self.nelectrons = nelectrons
self.nbasis = nbasis
--
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