Merge branch 'main' into feature/fat_bands_plot

docs/source/conf.py

@@ -18,7 +18,7 @@
 
 # -- Project information -----------------------------------------------------
 
-version = "v24.04.0rc1"
+version = "v24.04.0rc2"
 release = f"{version}-dev"
 project = "Quantum ESPRESSO App"
 copyright_first_year = "2023"

qe.ipynb

@@ -39,6 +39,7 @@
     "    pass\n",
     "\n",
     "import urllib.parse as urlparse\n",
+    "from datetime import datetime\n",
     "\n",
     "import ipywidgets as ipw\n",
     "from aiidalab_widgets_base.bug_report import (\n",
@@ -63,8 +64,9 @@
     "template = files(static).joinpath(\"welcome.jinja\").read_text()\n",
     "style = files(static).joinpath(\"style.css\").read_text()\n",
     "welcome_message = ipw.HTML(env.from_string(template).render(style=style))\n",
+    "current_year = datetime.now().year\n",
     "footer = ipw.HTML(\n",
-    "    f'<p style=\"text-align:right;\">Copyright (c) 2023 AiiDAlab team (EPFL)&#8195Version: {__version__}</p>'\n",
+    "    f'<p style=\"text-align:right;\">Copyright (c) {current_year} AiiDAlab team &#8195Version: {__version__}</p>'\n",
     ")\n",
     "\n",
     "url = urlparse.urlsplit(jupyter_notebook_url) # noqa F821\n",

setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = aiidalab_qe
-version = 24.4.0rc1
+version = 24.4.0rc2
 description = Package for the AiiDAlab QE app
 long_description = file: README.md
 long_description_content_type = text/markdown
@@ -27,7 +27,7 @@ install_requires =
     aiida-core~=2.2,<3
     Jinja2~=3.0
     aiida-quantumespresso~=4.6
-    aiidalab-widgets-base[optimade]~=2.2.0a0
+    aiidalab-widgets-base[optimade]~=2.2.0
     aiida-pseudo~=1.4
     filelock~=3.8
     importlib-resources~=5.2
@@ -66,7 +66,7 @@ categories =
     quantum
 
 [bumpver]
-current_version = "v24.04.0rc1"
+current_version = "v24.04.0rc2"
 version_pattern = "v0Y.0M.PATCH[PYTAGNUM]"
 commit_message = "Bump version {old_version} -> {new_version}"
 commit = True

src/aiidalab_qe/plugins/bands/workchain.py

@@ -1,7 +1,7 @@
 import numpy as np
-from aiida import orm
 from aiida.plugins import DataFactory, WorkflowFactory
 from aiida_quantumespresso.common.types import ElectronicType, SpinType
+from aiidalab_qe.plugins.utils import set_component_resources
 
 GAMMA = "\u0393"
 
@@ -173,18 +173,8 @@ def generate_kpath_2d(structure, kpoints_distance, kpath_2d):
 
 
 def update_resources(builder, codes):
-    builder.scf.pw.metadata.options.resources = {
-        "num_machines": codes.get("pw")["nodes"],
-        "num_mpiprocs_per_machine": codes.get("pw")["ntasks_per_node"],
-        "num_cores_per_mpiproc": codes.get("pw")["cpus_per_task"],
-    }
-    builder.scf.pw.parallelization = orm.Dict(dict=codes["pw"]["parallelization"])
-    builder.bands.pw.metadata.options.resources = {
-        "num_machines": codes.get("pw")["nodes"],
-        "num_mpiprocs_per_machine": codes.get("pw")["ntasks_per_node"],
-        "num_cores_per_mpiproc": codes.get("pw")["cpus_per_task"],
-    }
-    builder.bands.pw.parallelization = orm.Dict(dict=codes["pw"]["parallelization"])
+    set_component_resources(builder.scf.pw, codes.get("pw"))
+    set_component_resources(builder.bands.pw, codes.get("pw"))
 
 
 def get_builder(codes, structure, parameters, **kwargs):

src/aiidalab_qe/plugins/pdos/workchain.py

@@ -1,6 +1,6 @@
-from aiida import orm
 from aiida.plugins import WorkflowFactory
 from aiida_quantumespresso.common.types import ElectronicType, SpinType
+from aiidalab_qe.plugins.utils import set_component_resources
 
 PdosWorkChain = WorkflowFactory("quantumespresso.pdos")
 
@@ -33,28 +33,10 @@ def check_codes(pw_code, dos_code, projwfc_code):
 
 
 def update_resources(builder, codes):
-    builder.scf.pw.metadata.options.resources = {
-        "num_machines": codes.get("pw")["nodes"],
-        "num_mpiprocs_per_machine": codes.get("pw")["ntasks_per_node"],
-        "num_cores_per_mpiproc": codes.get("pw")["cpus_per_task"],
-    }
-    builder.scf.pw.parallelization = orm.Dict(dict=codes["pw"]["parallelization"])
-    builder.nscf.pw.metadata.options.resources = {
-        "num_machines": codes.get("pw")["nodes"],
-        "num_mpiprocs_per_machine": codes.get("pw")["ntasks_per_node"],
-        "num_cores_per_mpiproc": codes.get("pw")["cpus_per_task"],
-    }
-    builder.nscf.pw.parallelization = orm.Dict(dict=codes["pw"]["parallelization"])
-    builder.dos.metadata.options.resources = {
-        "num_machines": codes.get("dos")["nodes"],
-        "num_mpiprocs_per_machine": codes.get("dos")["ntasks_per_node"],
-        "num_cores_per_mpiproc": codes.get("dos")["cpus_per_task"],
-    }
-    builder.projwfc.metadata.options.resources = {
-        "num_machines": codes.get("projwfc")["nodes"],
-        "num_mpiprocs_per_machine": codes.get("projwfc")["ntasks_per_node"],
-        "num_cores_per_mpiproc": codes.get("projwfc")["cpus_per_task"],
-    }
+    set_component_resources(builder.scf.pw, codes.get("pw"))
+    set_component_resources(builder.nscf.pw, codes.get("pw"))
+    set_component_resources(builder.dos, codes.get("dos"))
+    set_component_resources(builder.projwfc, codes.get("projwfc"))
     # disable the parallelization setting for projwfc
     # npool = codes["pw"]["parallelization"]["npool"]
     # builder.projwfc.settings = orm.Dict(dict={"cmdline": ["-nk", str(npool)]})

src/aiidalab_qe/plugins/utils.py

@@ -0,0 +1,13 @@
+from aiida import orm
+
+
+def set_component_resources(component, code_info):
+    """Set the resources for a given component based on the code info."""
+    if code_info:  # Ensure code_info is not None or empty
+        component.metadata.options.resources = {
+            "num_machines": code_info["nodes"],
+            "num_mpiprocs_per_machine": code_info["ntasks_per_node"],
+            "num_cores_per_mpiproc": code_info["cpus_per_task"],
+        }
+        if "parallelization" in code_info:
+            component.parallelization = orm.Dict(dict=code_info["parallelization"])

src/aiidalab_qe/plugins/xas/workchain.py

@@ -4,6 +4,7 @@
 from aiida import orm
 from aiida.plugins import WorkflowFactory
 from aiida_quantumespresso.common.types import ElectronicType, SpinType
+from aiidalab_qe.plugins.utils import set_component_resources
 
 from aiidalab_qe.plugins import xas as xas_folder
 
@@ -13,6 +14,12 @@
 xch_elements = PSEUDO_TOC["xas_xch_elements"]
 
 
+def update_resources(builder, codes):
+    """Update the resources for the builder."""
+    set_component_resources(builder.core.scf.pw, codes.get("pw"))
+    set_component_resources(builder.core.xs_prod.xspectra, codes.get("xspectra"))
+
+
 def get_builder(codes, structure, parameters, **kwargs):
     from copy import deepcopy
 
@@ -50,8 +57,8 @@ def get_builder(codes, structure, parameters, **kwargs):
     }
     spglib_settings = orm.Dict({"symprec": 1.0e-3})
 
-    pw_code = codes["pw"]
-    xs_code = codes["xspectra"]
+    pw_code = codes["pw"]["code"]
+    xs_code = codes["xspectra"]["code"]
     overrides = {
         "core": {
             "scf": deepcopy(parameters["advanced"]),
@@ -100,6 +107,8 @@ def get_builder(codes, structure, parameters, **kwargs):
     builder.pop("clean_workdir", None)
     builder.spglib_settings = spglib_settings
     builder.structure_preparation_settings = structure_preparation_settings
+    # update resources
+    update_resources(builder, codes)
 
     return builder
 

src/aiidalab_qe/plugins/xps/workchain.py

@@ -1,6 +1,7 @@
 from aiida.orm import Bool, Dict, Float, Group, QueryBuilder
 from aiida.plugins import WorkflowFactory
 from aiida_quantumespresso.common.types import ElectronicType, SpinType
+from aiidalab_qe.plugins.utils import set_component_resources
 
 XpsWorkChain = WorkflowFactory("quantumespresso.xps")
 
@@ -12,6 +13,11 @@
 }
 
 
+def update_resources(builder, codes):
+    """Update the resources for the builder."""
+    set_component_resources(builder.ch_scf.pw, codes.get("pw"))
+
+
 def get_builder(codes, structure, parameters, **kwargs):
     from copy import deepcopy
 
@@ -62,7 +68,7 @@ def get_builder(codes, structure, parameters, **kwargs):
         "supercell_min_parameter": Float(supercell_min_parameter_map[protocol]),
         "is_molecule_input": Bool(is_molecule_input),
     }
-    pw_code = codes.get("pw", None)
+    pw_code = codes["pw"]["code"]
     overrides_ch_scf = deepcopy(parameters["advanced"])
     if is_molecule_input:
         overrides_ch_scf["pw"]["parameters"]["SYSTEM"]["assume_isolated"] = "mt"
@@ -91,6 +97,8 @@ def get_builder(codes, structure, parameters, **kwargs):
     )
     builder.pop("relax")
     builder.pop("clean_workdir", None)
+    # update resources
+    update_resources(builder, codes)
     if is_molecule_input:
         # set a large kpoints_distance value to set the kpoints to 1x1x1
         builder.ch_scf.kpoints_distance = Float(5)

src/aiidalab_qe/version.py

@@ -3,4 +3,4 @@
 
 """This module contains project version information for both the app and the workflow."""
 
-__version__ = "v24.04.0rc1"
+__version__ = "v24.04.0rc2"

tests/test_submit_qe_workchain.py

@@ -20,6 +20,9 @@ def test_create_builder_default(
     # regression test for the parameters generated by the app
     # this parameters are passed to the workchain
     data_regression.check(ui_parameters)
+    # test if create builder successfully
+    submit_step._create_builder()
+    # In the future, we will check the builder parameters using regresion test
 
 
 @pytest.mark.usefixtures("sssp")