From a3586276ea5d3ac8b11c65b6ec0dfecad8ffa709 Mon Sep 17 00:00:00 2001
From: Christian Hill <xn.hill@gmail.com>
Date: Wed, 2 Nov 2022 17:52:44 +0100
Subject: [PATCH] Fix bug in atomic configuration state
---
setup.py | 2 +-
src/pyvalem/states/atomic_configuration.py | 2 +-
tests/test_atomic_configurations.py | 11 ++++++++---
3 files changed, 10 insertions(+), 5 deletions(-)
diff --git a/setup.py b/setup.py
index fbbd5f6..7105648 100644
--- a/setup.py
+++ b/setup.py
@@ -8,7 +8,7 @@
setup(
name="pyvalem",
- version="2.5.11",
+ version="2.5.12",
description="A package for managing simple chemical species and states",
long_description=long_description,
long_description_content_type="text/x-rst",
diff --git a/src/pyvalem/states/atomic_configuration.py b/src/pyvalem/states/atomic_configuration.py
index fe5c043..335de06 100644
--- a/src/pyvalem/states/atomic_configuration.py
+++ b/src/pyvalem/states/atomic_configuration.py
@@ -327,7 +327,7 @@ def _expand_noble_gas_config(self, config):
def _contract_to_noble_gas_config(self, state_str):
"""Replace explicit atomic orbital sequence with noble gas notation."""
- for noble_gas in noble_gases[::-3]:
+ for noble_gas in noble_gases[:1:-1]:
config = noble_gas_configs[noble_gas]
if config in state_str:
state_str = state_str.replace(config, f"[{noble_gas}]")
diff --git a/tests/test_atomic_configurations.py b/tests/test_atomic_configurations.py
index 9ac90e5..e03a590 100644
--- a/tests/test_atomic_configurations.py
+++ b/tests/test_atomic_configurations.py
@@ -69,9 +69,14 @@ def test_atomic_configuration_equality(self):
self.assertEqual(c5.state_str, "[Ne].3s")
self.assertEqual(c5.html, "[Ne]3s")
- c5 = AtomicConfiguration("1s2.2s2.2p6")
- self.assertEqual(repr(c5), "1s2.2s2.2p6")
- self.assertEqual(c5.state_str, "1s2.2s2.2p6")
+ c6 = AtomicConfiguration("1s2.2s2.2p6")
+ self.assertEqual(repr(c6), "1s2.2s2.2p6")
+ self.assertEqual(c6.state_str, "1s2.2s2.2p6")
+
+ c7 = AtomicConfiguration("1s2.2s2.2p6.3s2.3p6.3d10.4s2.4p6.4d10.5s2.5p6.5d1")
+ self.assertEqual(repr(c7), "1s2.2s2.2p6.3s2.3p6.3d10.4s2.4p6.4d10.5s2.5p6.5d")
+ self.assertEqual(c7.state_str, "[Xe].5d1")
+ self.assertEqual(c7.html, "[Xe]5d")
def test_excited_atomic_configuration(self):
c1 = AtomicConfiguration("5g1")