From 9eabda30c0ccad5d6ca2f94ede33c22270c89d03 Mon Sep 17 00:00:00 2001
From: Michele Nottoli <michele.nottoli@gmail.com>
Date: Tue, 7 Nov 2023 14:37:19 +0100
Subject: [PATCH] Update.
---
gext/main.py | 7 +++++++
1 file changed, 7 insertions(+)
diff --git a/gext/main.py b/gext/main.py
index 18716ea..71de73a 100644
--- a/gext/main.py
+++ b/gext/main.py
@@ -25,6 +25,9 @@ class Extrapolator:
def __init__(self, nelectrons: int, nbasis: int, natoms: int, **kwargs):
+ if not (type(nelectrons) == int and type(nbasis) == int and type(natoms) == int):
+ raise ValueError("Dimensions are not integers")
+
self.nelectrons = nelectrons
self.nbasis = nbasis
self.natoms = natoms
@@ -47,6 +50,7 @@ class Extrapolator:
descriptor_options = {}
fitting_options = {}
+ # set specified options
for key, value in kwargs.items():
if key in self.supported_options:
self.options[key] = value
@@ -57,10 +61,13 @@ class Extrapolator:
else:
raise ValueError(f"Unsupported option: {key}")
+ # set unspecified options with defaults
for option, default_value in self.supported_options.items():
if not option in self.options:
self.options[option] = default_value
+ # do some check on the options, set things and pipe options
+ # to submodules
if self.options["nsteps"] < 1 or self.options["nsteps"] >= 100:
raise ValueError("Unsupported nsteps")
--
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