CI: Add pyupgrade to pre-commit config. (#294)

.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]

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):

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,

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,

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):
@@ -462,29 +462,29 @@ 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]
                 # If no codes remained that correspond to the chosen plugin, remove the computer.
                 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
 

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 {}

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)

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("<h2><b>{}</b></h2>".format(follower.title)),
+                            ipw.HTML(f"<h2><b>{follower.title}</b></h2>"),
                             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", "<br/>")
 
 
@@ -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 = """<a#space#href={0}aiidalab-widgets-base/notebooks/process.ipynb?id={1}#space#target="_blank">{1}</a>""".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(

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]

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]

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: <a download="{filename}"
             href="data:text/csv;base64,{payload}" target="_blank">{title}</a>"""
             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 = "&alpha;: {:.4f}".format(self.cell.angles()[0])
-            self.cell_beta.value = "&beta;: {:.4f}".format(self.cell.angles()[1])
-            self.cell_gamma.value = "&gamma;: {:.4f}".format(self.cell.angles()[2])
+            self.cell_alpha.value = f"&alpha;: {self.cell.angles()[0]:.4f}"
+            self.cell_beta.value = f"&beta;: {self.cell.angles()[1]:.4f}"
+            self.cell_gamma.value = f"&gamma;: {self.cell.angles()[2]:.4f}"
         else:
             self.cell_a.value = "<i><b>a</b></i>:"
             self.cell_b.value = "<i><b>b</b></i>:"
@@ -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

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()
         }
 

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

setup.py

@@ -1,4 +1,3 @@
-# -*- coding: utf8 -*-
 """This file is required for editable installs of the package."""
 from setuptools import setup