Add CLI command verdi workchain inputsave

The command recursively iterate through the called descendants of a
workchain and save the input file of the called calcjob into a folder.

docs/source/reference/command_line.rst

@@ -573,39 +573,42 @@ Below is a list with all available subcommands.
       version    Print the current version of the storage schema.
 
 
-.. _reference:command-line:verdi-tui:
+.. _reference:command-line:verdi-user:
 
-``verdi tui``
--------------
+``verdi user``
+--------------
 
 .. code:: console
 
-    Usage:  [OPTIONS]
+    Usage:  [OPTIONS] COMMAND [ARGS]...
 
-      Open Textual TUI.
+      Inspect and manage users.
 
     Options:
       --help  Show this message and exit.
 
+    Commands:
+      configure    Configure a new or existing user.
+      list         Show a list of all users.
+      set-default  Set a user as the default user for the profile.
 
-.. _reference:command-line:verdi-user:
 
-``verdi user``
---------------
+.. _reference:command-line:verdi-workchain:
+
+``verdi workchain``
+-------------------
 
 .. code:: console
 
     Usage:  [OPTIONS] COMMAND [ARGS]...
 
-      Inspect and manage users.
+      Inspect and manage workchains.
 
     Options:
       --help  Show this message and exit.
 
     Commands:
-      configure    Configure a new or existing user.
-      list         Show a list of all users.
-      set-default  Set a user as the default user for the profile.
+      inputsave  Save input files of a workchain.
 
 
 

src/aiida/cmdline/commands/__init__.py

@@ -35,4 +35,5 @@
     cmd_status,
     cmd_storage,
     cmd_user,
+    cmd_workchain,
 )

src/aiida/cmdline/commands/cmd_workchain.py

@@ -0,0 +1,109 @@
+###########################################################################
+# Copyright (c), The AiiDA team. All rights reserved.                     #
+# This file is part of the AiiDA code.                                    #
+#                                                                         #
+# The code is hosted on GitHub at https://github.com/aiidateam/aiida-core #
+# For further information on the license, see the LICENSE.txt file        #
+# For further information please visit http://www.aiida.net               #
+###########################################################################
+"""`verdi workchain` commands."""
+
+import click
+
+from aiida import orm
+from aiida.cmdline.commands.cmd_verdi import verdi
+from aiida.cmdline.params import arguments
+from aiida.cmdline.params.types import WorkflowParamType
+from aiida.cmdline.utils import echo
+from aiida.common import LinkType
+
+# TODO I have several other cli functions that are useful for
+# my own work, but somehow it's not easy to merge them
+# here, e.g.,
+#   My original version supports gotocomputer for
+#   workchain, calcjob, RemoteData, or RemoteStashFolderData,
+#   this is convenient for user, but since we are now in
+#   the workchain namespace, we shouldn't add support for
+#   RemoteData and RemoteStashFolderData here, but I hope
+#   we can put it somewhere and ideally the cli command should
+#   be easy to remember.
+#   https://github.com/aiidateam/aiida-wannier90-workflows/blob/2e8c912fa1f5fcbbbbb0478e116c8f73c2ffd048/src/aiida_wannier90_workflows/cli/node.py#L274-L277
+
+# TODO same as above, the other cli commands in the aiida-wannier90-workflows
+# package support both calcjob and workchain at the same time, this is
+# convenient for the user (less to remember), but here for the sake of
+# conceptual cleanliness, the cli commands in aiida-core is split into
+# calcjob and workchain. In addition, the implementation for calcjob and
+# workchain cli commands are similar, we should try to merge them into one.
+
+
+@verdi.group('workchain')
+def verdi_workchain():
+    """Inspect and manage workchains."""
+
+
+def _get_input_filename(calcjob: orm.CalcJobNode) -> str:
+    """Get the input filename of a CalcJob."""
+
+    # TODO copied from
+    # https://github.com/aiidateam/aiida-core/blob/06ea130df8854f621e25853af6ac723c37397ed0/src/aiida/cmdline/commands/cmd_calcjob.py#L90-L106
+    # should be deduplicated
+
+    # Get path from the given CalcJobNode if not defined by user
+    path = calcjob.get_option('input_filename')
+
+    # Get path from current process class of CalcJobNode if still not defined
+    if path is None:
+        fname = calcjob.process_class.spec_options.get('input_filename')
+        if fname and fname.has_default():
+            path = fname.default
+
+    if path is None:
+        # Still no path available
+        echo.echo_critical(
+            '"{}" and its process class "{}" do not define a default input file '
+            '(option "input_filename" not found).\n'
+            'Please specify a path explicitly.'.format(calcjob.__class__.__name__, calcjob.process_class.__name__)
+        )
+    return path
+
+
+@verdi_workchain.command('inputsave')
+@arguments.WORKFLOW('workchain', type=WorkflowParamType(sub_classes=('aiida.node:process.workflow.workchain',)))
+@click.option(
+    '--path',
+    '-p',
+    type=click.Path(),
+    default='.',
+    show_default=True,
+    help='The directory to save all the input files.',
+)
+@click.pass_context
+def workchain_inputsave(ctx, workchain, path):
+    """Save input files of a workchain."""
+    from contextlib import redirect_stdout
+    from pathlib import Path
+
+    from aiida.cmdline.commands.cmd_calcjob import calcjob_inputcat
+
+    dir_path = Path(path)
+    if not dir_path.exists():
+        dir_path.mkdir()
+
+    links = workchain.base.links.get_outgoing(link_type=(LinkType.CALL_CALC, LinkType.CALL_WORK)).all()
+    links.sort(key=lambda x: x.node.ctime)
+
+    for i, link in enumerate(links):
+        link_label = link.link_label
+        called = link.node
+        subdir_path = dir_path / f'{i+1}-{link_label}'
+        subdir_path.mkdir()
+
+        if isinstance(called, orm.WorkChainNode):
+            ctx.invoke(workchain_inputsave, workchain=called, path=subdir_path)
+        else:
+            save_path = subdir_path / _get_input_filename(called)
+            with open(save_path, 'w', encoding='utf-8') as handle:
+                with redirect_stdout(handle):
+                    ctx.invoke(calcjob_inputcat, calcjob=called)
+                echo.echo(f'Saved to {save_path}')