diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 56c8a0df2..077b80f80 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -41,3 +41,9 @@ repos:
rev: 0.13.0
hooks:
- id: check-github-workflows
+
+ - repo: https://github.com/asottile/pyupgrade
+ rev: v2.31.0
+ hooks:
+ - id: pyupgrade
+ args: [--py37-plus]
diff --git a/aiidalab_widgets_base/codes.py b/aiidalab_widgets_base/codes.py
index 37959ca57..5a89231a5 100644
--- a/aiidalab_widgets_base/codes.py
+++ b/aiidalab_widgets_base/codes.py
@@ -254,7 +254,7 @@ def __init__(self, path_to_root="../", **kwargs):
btn_setup_code,
self._setup_code_out,
]
- super(AiiDACodeSetup, self).__init__(children, **kwargs)
+ super().__init__(children, **kwargs)
@validate("input_plugin")
def _validate_input_plugin(self, proposal):
diff --git a/aiidalab_widgets_base/computational_resources.py b/aiidalab_widgets_base/computational_resources.py
index 05b051198..87fb286f0 100644
--- a/aiidalab_widgets_base/computational_resources.py
+++ b/aiidalab_widgets_base/computational_resources.py
@@ -853,10 +853,8 @@ def __init__(self, path_to_root="../", **kwargs):
# Code plugin.
self.input_plugin = ipw.Dropdown(
options=sorted(
- [
- (ep.name, ep)
- for ep in plugins.entry_point.get_entry_points("aiida.calculations")
- ]
+ (ep.name, ep)
+ for ep in plugins.entry_point.get_entry_points("aiida.calculations")
),
description="Code plugin:",
layout=LAYOUT,
diff --git a/aiidalab_widgets_base/computers.py b/aiidalab_widgets_base/computers.py
index 52e71d93d..986f011a5 100644
--- a/aiidalab_widgets_base/computers.py
+++ b/aiidalab_widgets_base/computers.py
@@ -171,7 +171,7 @@ def __init__(self, **kwargs):
btn_setup_ssh,
self._setup_ssh_out,
]
- super(SshComputerSetup, self).__init__(children, **kwargs)
+ super().__init__(children, **kwargs)
@staticmethod
def _ssh_keygen():
@@ -297,8 +297,8 @@ def _send_pubkey(hostname, username, password, proxycmd=""):
from pexpect import TIMEOUT
timeout = 10
- print("Sending public key to {}... ".format(hostname), end="")
- str_ssh = "ssh-copy-id {}@{}".format(username, hostname)
+ print(f"Sending public key to {hostname}... ", end="")
+ str_ssh = f"ssh-copy-id {username}@{hostname}"
if proxycmd:
str_ssh += ' -o "ProxyCommand ssh -q -Y ' + proxycmd + ' netcat %h %p\n"'
child = pexpect.spawn(str_ssh)
@@ -314,7 +314,7 @@ def _send_pubkey(hostname, username, password, proxycmd=""):
timeout=timeout,
) # final
except TIMEOUT:
- print("Exceeded {} s timeout".format(timeout))
+ print(f"Exceeded {timeout} s timeout")
return False
possible_output = {
@@ -736,11 +736,11 @@ def __init__(self, **kwargs):
ipw.HBox([btn_setup_comp, btn_test]),
ipw.HBox([self._setup_comp_out, self._test_out]),
]
- super(AiidaComputerSetup, self).__init__(children, **kwargs)
+ super().__init__(children, **kwargs)
def _configure_computer(self):
"""Create AuthInfo."""
- print("Configuring '{}'".format(self.label))
+ print(f"Configuring '{self.label}'")
sshcfg = parse_sshconfig(self.hostname)
authparams = {
"compress": True,
diff --git a/aiidalab_widgets_base/databases.py b/aiidalab_widgets_base/databases.py
index 66faa6433..f2b9331d9 100644
--- a/aiidalab_widgets_base/databases.py
+++ b/aiidalab_widgets_base/databases.py
@@ -66,7 +66,7 @@ def __init__(self, title="", **kwargs):
self.query_message,
ipw.HBox([self.drop_structure, self.link]),
]
- super(CodQueryWidget, self).__init__(children=children, **kwargs)
+ super().__init__(children=children, **kwargs)
@staticmethod
def _query(idn=None, formula=None):
@@ -106,7 +106,7 @@ def _on_click_query(self, change): # pylint: disable=unused-argument
)
structures.append(entry_add)
- self.query_message.value += "{} structures found".format(len(structures) - 1)
+ self.query_message.value += f"{len(structures) - 1} structures found"
self.drop_structure.options = structures
def _on_select_structure(self, change):
@@ -462,10 +462,10 @@ def _reset(self, _=None):
def clean_up_database(self, database, plugin):
for domain in list(database.keys()):
- for computer in list(database[domain].keys() - set(["default"])):
+ for computer in list(database[domain].keys() - {"default"}):
for code in list(
database[domain][computer].keys()
- - set(["computer-configure", "computer-setup"])
+ - {"computer-configure", "computer-setup"}
):
if plugin != database[domain][computer][code]["input_plugin"]:
del database[domain][computer][code]
@@ -473,18 +473,18 @@ def clean_up_database(self, database, plugin):
if (
len(
database[domain][computer].keys()
- - set(["computer-configure", "computer-setup"])
+ - {"computer-configure", "computer-setup"}
)
== 0
):
del database[domain][computer]
# If no computers remained - remove the domain.
- if len(database[domain].keys() - set(["default"])) == 0:
+ if len(database[domain].keys() - {"default"}) == 0:
del database[domain]
# Making sure the 'default' key still points to an existing computer.
elif database[domain]["default"] not in database[domain]:
database[domain]["default"] = sorted(
- database[domain].keys() - set(["default"])
+ database[domain].keys() - {"default"}
)[0]
return database
diff --git a/aiidalab_widgets_base/elns.py b/aiidalab_widgets_base/elns.py
index 6fad47d64..6565f6bea 100644
--- a/aiidalab_widgets_base/elns.py
+++ b/aiidalab_widgets_base/elns.py
@@ -19,7 +19,7 @@ def connect_to_eln(eln_instance=None, **kwargs):
# assuming that the connection can only be established to the ELNs
# with the stored configuration.
try:
- with open(ELN_CONFIG, "r") as file:
+ with open(ELN_CONFIG) as file:
config = json.load(file)
except (FileNotFoundError, json.JSONDecodeError, KeyError):
return (
@@ -235,7 +235,7 @@ def write_to_config(self, config):
def get_config(self):
try:
- with open(ELN_CONFIG, "r") as file:
+ with open(ELN_CONFIG) as file:
return json.load(file)
except (FileNotFoundError, json.JSONDecodeError, KeyError):
return {}
diff --git a/aiidalab_widgets_base/export.py b/aiidalab_widgets_base/export.py
index 16e1b87b5..69a849fef 100644
--- a/aiidalab_widgets_base/export.py
+++ b/aiidalab_widgets_base/export.py
@@ -11,11 +11,11 @@ class ExportButtonWidget(Button):
def __init__(self, process, **kwargs):
self.process = process
if "description" not in kwargs:
- kwargs["description"] = "Export workflow ({})".format(self.process.id)
+ kwargs["description"] = f"Export workflow ({self.process.id})"
if "layout" not in kwargs:
kwargs["layout"] = {}
kwargs["layout"]["width"] = "initial"
- super(ExportButtonWidget, self).__init__(**kwargs)
+ super().__init__(**kwargs)
self.on_click(self.export_aiida_subgraph)
def export_aiida_subgraph(self, change=None): # pylint: disable=unused-argument
@@ -42,7 +42,7 @@ def export_aiida_subgraph(self, change=None): # pylint: disable=unused-argument
link.click();
document.body.removeChild(link);
""".format(
- payload=payload, filename="export_{}.aiida".format(self.process.id)
+ payload=payload, filename=f"export_{self.process.id}.aiida"
)
)
display(javas)
diff --git a/aiidalab_widgets_base/process.py b/aiidalab_widgets_base/process.py
index ab4410a4f..62f8d30f5 100644
--- a/aiidalab_widgets_base/process.py
+++ b/aiidalab_widgets_base/process.py
@@ -210,7 +210,7 @@ def show_selected_input(self, change=None):
clear_output()
if change["new"]:
selected_input = self.process.inputs[change["new"]]
- self.info.value = "PK: {}".format(selected_input.id)
+ self.info.value = f"PK: {selected_input.id}"
display(viewer(selected_input))
@@ -247,7 +247,7 @@ def show_selected_output(self, change=None):
clear_output()
if change["new"]:
selected_output = self.process.outputs[change["new"]]
- self.info.value = "PK: {}".format(selected_output.id)
+ self.info.value = f"PK: {selected_output.id}"
display(viewer(selected_output))
@@ -278,7 +278,7 @@ def __init__(
self.followers.append(
ipw.VBox(
[
- ipw.HTML("{}
".format(follower.title)),
+ ipw.HTML(f"{follower.title}
"),
follower,
]
)
@@ -347,7 +347,7 @@ def update(self):
elif isinstance(self.process, (CalcFunctionNode, WorkFunctionNode)):
string = get_process_function_report(self.process)
else:
- string = "Nothing to show for node type {}".format(self.process.__class__)
+ string = f"Nothing to show for node type {self.process.__class__}"
self.value = string.replace("\n", "
")
@@ -375,7 +375,7 @@ def calc_info(self, node):
"""Return a string with the summary of the state of a CalculationNode."""
if not isinstance(node, ProcessNode):
- raise TypeError("Unknown type: {}".format(type(node)))
+ raise TypeError(f"Unknown type: {type(node)}")
process_state = node.process_state.value.capitalize()
pk = """{1}""".format(
@@ -387,10 +387,10 @@ def calc_info(self, node):
node.process_label, pk, process_state, node.exit_status
)
else:
- string = "{}<{}> {}".format(node.process_label, pk, process_state)
+ string = f"{node.process_label}<{pk}> {process_state}"
if isinstance(node, WorkChainNode) and node.stepper_state_info:
- string += " [{}]".format(node.stepper_state_info)
+ string += f" [{node.stepper_state_info}]"
return string
@@ -655,7 +655,7 @@ def update(self, _=None):
if self.description_contains:
dataf = dataf[dataf.Description.str.contains(self.description_contains)]
- self.output.value = "{} processes shown".format(len(dataf))
+ self.output.value = f"{len(dataf)} processes shown"
# Add HTML links.
dataf["PK"] = dataf["PK"].apply(
diff --git a/aiidalab_widgets_base/structures.py b/aiidalab_widgets_base/structures.py
index d68d7bd39..805e6479d 100644
--- a/aiidalab_widgets_base/structures.py
+++ b/aiidalab_widgets_base/structures.py
@@ -223,7 +223,7 @@ def user_modifications(source_structure): # pylint: disable=unused-argument
else:
structure_node = self.structure_node.store()
- self.output.value = "Stored in AiiDA [{}]".format(structure_node)
+ self.output.value = f"Stored in AiiDA [{structure_node}]"
def undo(self, _):
"""Undo modifications."""
@@ -594,10 +594,10 @@ def search(self, _=None):
matches = sorted(matches, reverse=True, key=lambda n: n.ctime)
options = OrderedDict()
- options["Select a Structure ({} found)".format(len(matches))] = False
+ options[f"Select a Structure ({len(matches)} found)"] = False
for mch in matches:
- label = "PK: {}".format(mch.id)
+ label = f"PK: {mch.id}"
label += " | " + mch.ctime.strftime("%Y-%m-%d %H:%M")
label += " | " + mch.get_extra("formula")
label += " | " + mch.node_type.split(".")[-2]
diff --git a/aiidalab_widgets_base/utils/__init__.py b/aiidalab_widgets_base/utils/__init__.py
index e7f5fdf30..a50b8b71d 100644
--- a/aiidalab_widgets_base/utils/__init__.py
+++ b/aiidalab_widgets_base/utils/__init__.py
@@ -24,7 +24,7 @@ def predefine_settings(obj, **kwargs):
if hasattr(obj, key):
setattr(obj, key, value)
else:
- raise AttributeError("'{}' object has no attirubte '{}'".format(obj, key))
+ raise AttributeError(f"'{obj}' object has no attirubte '{key}'")
def get_ase_from_file(fname, format=None): # pylint: disable=redefined-builtin
@@ -34,14 +34,12 @@ def get_ase_from_file(fname, format=None): # pylint: disable=redefined-builtin
else:
traj = read(fname, format=format, index=":")
if not traj:
- print(("Could not read any information from the file {}".format(fname)))
+ print(f"Could not read any information from the file {fname}")
return False
if len(traj) > 1:
print(
- (
- "Warning: Uploaded file {} contained more than one structure. Selecting the first one.".format(
- fname
- )
+ "Warning: Uploaded file {} contained more than one structure. Selecting the first one.".format(
+ fname
)
)
return traj[0]
diff --git a/aiidalab_widgets_base/viewers.py b/aiidalab_widgets_base/viewers.py
index c147d418f..01ee596e9 100644
--- a/aiidalab_widgets_base/viewers.py
+++ b/aiidalab_widgets_base/viewers.py
@@ -63,9 +63,7 @@ def viewer(obj, downloadable=True, **kwargs):
Returns the object itself if the viewer wasn't found."""
if not isinstance(obj, Node): # only working with AiiDA nodes
- warnings.warn(
- "This viewer works only with AiiDA objects, got {}".format(type(obj))
- )
+ warnings.warn(f"This viewer works only with AiiDA objects, got {type(obj)}")
return obj
try:
@@ -146,7 +144,7 @@ def __init__(self, parameter, downloadable=True, **kwargs):
# this is used to setup table's appearance using CSS
if downloadable:
payload = base64.b64encode(dataf.to_csv(index=False).encode()).decode()
- fname = "{}.csv".format(parameter.pk)
+ fname = f"{parameter.pk}.csv"
to_add = """Download table in csv format: {title}"""
self.value += to_add.format(filename=fname, payload=payload, title=fname)
@@ -356,9 +354,9 @@ def _observe_cell(self, _=None):
self.cell.lengths()[2]
)
- self.cell_alpha.value = "α: {:.4f}".format(self.cell.angles()[0])
- self.cell_beta.value = "β: {:.4f}".format(self.cell.angles()[1])
- self.cell_gamma.value = "γ: {:.4f}".format(self.cell.angles()[2])
+ self.cell_alpha.value = f"α: {self.cell.angles()[0]:.4f}"
+ self.cell_beta.value = f"β: {self.cell.angles()[1]:.4f}"
+ self.cell_gamma.value = f"γ: {self.cell.angles()[2]:.4f}"
else:
self.cell_a.value = "a:"
self.cell_b.value = "b:"
@@ -1103,7 +1101,7 @@ def __init__(self, bands, **kwargs):
x_data = [plot_info["x"] for i in range(len(y_data))]
labels = plot_info["labels"]
# Create the figure
- plot = figure(y_axis_label="Dispersion ({})".format(bands.units))
+ plot = figure(y_axis_label=f"Dispersion ({bands.units})")
plot.multi_line(
x_data, y_data, line_width=2, line_color="red"
) # pylint: disable=too-many-function-args
diff --git a/aiidalab_widgets_base/wizard.py b/aiidalab_widgets_base/wizard.py
index c13d49561..21f2fc30b 100644
--- a/aiidalab_widgets_base/wizard.py
+++ b/aiidalab_widgets_base/wizard.py
@@ -83,9 +83,7 @@ def icons(cls):
"""Return the icon set and return animated icons based on the current time stamp."""
t = time()
return {
- key: item
- if isinstance(item, str)
- else item[int((t * len(item) % len(item)))]
+ key: item if isinstance(item, str) else item[int(t * len(item) % len(item))]
for key, item in cls.ICONS.items()
}
diff --git a/docs/source/conf.py b/docs/source/conf.py
index fdf1e8155..3d255c7e4 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -62,7 +62,7 @@
copyright_year_string = (
current_year
if current_year == copyright_first_year
- else "{}-{}".format(copyright_first_year, current_year)
+ else f"{copyright_first_year}-{current_year}"
)
copyright = "{}, {}. All rights reserved".format(
copyright_year_string, copyright_owners
diff --git a/setup.py b/setup.py
index 59b746b49..59482487d 100644
--- a/setup.py
+++ b/setup.py
@@ -1,4 +1,3 @@
-# -*- coding: utf8 -*-
"""This file is required for editable installs of the package."""
from setuptools import setup