diff --git a/aiidalab_sssp/inspect/subwidgets/delta.py b/aiidalab_sssp/inspect/subwidgets/delta.py index 80be406..fb7dc18 100644 --- a/aiidalab_sssp/inspect/subwidgets/delta.py +++ b/aiidalab_sssp/inspect/subwidgets/delta.py @@ -1,6 +1,7 @@ """Moudle contains widgets for accuracy delat results inspect. The widget EosComparisonWidget for compare Eos fit line of a given pseudos in the given configuration. The widget AccuracyMeritWidget showing Nicola's Nu measure of all pseudos in all configurations""" + import ipywidgets as ipw import matplotlib.pyplot as plt import numpy as np diff --git a/aiidalab_sssp/process.py b/aiidalab_sssp/process.py index 0d1b7b8..1f08bf4 100644 --- a/aiidalab_sssp/process.py +++ b/aiidalab_sssp/process.py @@ -1,4 +1,5 @@ """Widgets related to process management.""" + from dataclasses import dataclass from threading import Event, Lock, Thread diff --git a/aiidalab_sssp/steps.py b/aiidalab_sssp/steps.py index 7fb60a3..484ad3b 100644 --- a/aiidalab_sssp/steps.py +++ b/aiidalab_sssp/steps.py @@ -1,4 +1,5 @@ """widget for pseudo inmport""" + import io import os diff --git a/inspect.ipynb b/inspect.ipynb index f5729f1..89bb628 100644 --- a/inspect.ipynb +++ b/inspect.ipynb @@ -3,7 +3,7 @@ { "cell_type": "code", "execution_count": null, - "id": "fe6d78c0", + "id": "0", "metadata": {}, "outputs": [], "source": [ @@ -17,7 +17,7 @@ { "cell_type": "code", "execution_count": null, - "id": "fcd02c89", + "id": "1", "metadata": {}, "outputs": [], "source": [ @@ -27,7 +27,7 @@ { "cell_type": "code", "execution_count": null, - "id": "ba9715ad", + "id": "2", "metadata": {}, "outputs": [], "source": [ diff --git a/setup.cfg b/setup.cfg index 1dd7a39..9cd76ce 100644 --- a/setup.cfg +++ b/setup.cfg @@ -8,15 +8,12 @@ url = https://github.com/aiidalab/aiidalab-sssp author = Jusong Yu author_email = jusong.yu@psi.ch license = MIT -license_file = LICENSE +license_files = LICENSE classifiers = License :: OSI Approved :: MIT License Operating System :: OS Independent Programming Language :: Python :: 3 Programming Language :: Python :: 3 :: Only - Programming Language :: Python :: 3.8 - Programming Language :: Python :: 3.9 - Programming Language :: Python :: 3.10 project_urls = Logo = https://raw.githubusercontent.com/aiidalab/aiidalab-sssp/main/miscellaneous/logo-sssp.png Bug Tracker = https://github.com/aiidalab/aiidalab-sssp/issues diff --git a/sssp-docs.ipynb b/sssp-docs.ipynb index 85ba71e..4594334 100644 --- a/sssp-docs.ipynb +++ b/sssp-docs.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "markdown", - "id": "dd3be55d", + "id": "0", "metadata": {}, "source": [ "## $\\Delta$ measures (normol $\\Delta$-factor and $\\nu\\Delta$ the 'length of the vector' measure)\n", @@ -43,7 +43,7 @@ }, { "cell_type": "markdown", - "id": "800d43b8", + "id": "1", "metadata": {}, "source": [ "## Cohesive energy (eV/atom)\n", @@ -66,7 +66,7 @@ }, { "cell_type": "markdown", - "id": "475abb76", + "id": "2", "metadata": {}, "source": [ "## Cohesive energy error (eV/atom)\n", @@ -83,7 +83,7 @@ }, { "cell_type": "markdown", - "id": "a81a9a26", + "id": "3", "metadata": {}, "source": [ "## Phonon frequencies absolute error ($cm^{-1}$)\n", @@ -101,7 +101,7 @@ }, { "cell_type": "markdown", - "id": "44922944", + "id": "4", "metadata": {}, "source": [ "## Phonon frequencies relative error (%)\n", @@ -120,7 +120,7 @@ }, { "cell_type": "markdown", - "id": "62b8337f", + "id": "5", "metadata": {}, "source": [ "## Pressure absolute error (GPa)\n", @@ -134,7 +134,7 @@ }, { "cell_type": "markdown", - "id": "1a874e26", + "id": "6", "metadata": {}, "source": [ "## Pressure relative error (GPa)\n", diff --git a/viewers.py b/viewers.py index f4aaefd..667fbc8 100644 --- a/viewers.py +++ b/viewers.py @@ -26,7 +26,7 @@ def viewer(obj, downloadable=True, **kwargs): try: _viewer = AIIDA_VIEWER_MAPPING[obj.node_type] return _viewer(obj, downloadable=downloadable, **kwargs) - except (KeyError) as exc: + except KeyError as exc: if obj.node_type in str(exc): warnings.warn( "Did not find an appropriate viewer for the {} object. Returning the object "