Merge branch 'main' into new_bandswidget

README.md

@@ -50,6 +50,8 @@ This will:
   1. Create a tagged release with bumped version and push it to the repository.
   2. Trigger a GitHub actions workflow that creates a GitHub release.
 
+For more details of the releases plan and management, please go to [the wiki](https://github.com/aiidalab/aiidalab-qe/wiki/Releases-management).
+
 Additional notes:
 
   - Use the `--dry` option to preview the release change.
@@ -59,17 +61,17 @@ Additional notes:
 
 ## Acknowledgements
 We acknowledge support from:
-* the European Union\'s Horizon 2020 research and innovation programme (Grant No. 957189, [project BIG-MAP](https://www.big-map.eu))
-* the [MARVEL National Centre for Competency in Research](<http://nccr-marvel.ch>) funded by the [Swiss National Science Foundation](<http://www.snf.ch/en>)
-* the MARKETPLACE project funded by [Horizon 2020](https://ec.europa.eu/programmes/horizon2020/) under the H2020-NMBP-25-2017 call (Grant No. 760173),
-* the [MaX European Centre of Excellence](<http://www.max-centre.eu/>) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.
+* the European Union\'s Horizon 2020 research and innovation programme (Grant No. 957189, [project BIG-MAP](https://www.big-map.eu)).
+* the [MARVEL National Centre for Competency in Research](<http://nccr-marvel.ch>) funded by the [Swiss National Science Foundation](<http://www.snf.ch/en>).
+* the MARKETPLACE project funded by [Horizon 2020](https://ec.europa.eu/programmes/horizon2020/) under the H2020-NMBP-25-2017 call (Grant No. 760173).
+* the [MaX European Centre of Excellence](<http://www.max-centre.eu/>) funded by the Horizon 2020 EINFRA-5 program (Grant No. 676598).
 
 <div style="text-align:left">
- <img src="docs/source/_static/logos/MARVEL.png" alt="MARVEL" height="75px">
- <img src="docs/source/_static/logos/MaX.png" alt="MaX" height="75px">
- <img src="docs/source/_static/logos/MarketPlace.png" alt="MarketPlace" height="75px">
+ <img src="miscellaneous/logos/MARVEL.png" alt="MARVEL" height="75px">
+ <img src="miscellaneous/logos/MaX.png" alt="MaX" height="75px">
+ <img src="miscellaneous/logos/MarketPlace.png" alt="MarketPlace" height="75px">
 </div>
 <div style="text-align:left">
- <img src="docs/source/_static/logos/bigmap_logo.png" alt="BIG-MAP" height="75px">
- <img src="docs/source/_static/logos/EU_flag.png" alt="EU" height="75px">
+ <img src="miscellaneous/logos/bigmap_logo.png" alt="BIG-MAP" height="75px">
+ <img src="miscellaneous/logos/EU_flag.png" alt="EU" height="75px">
 </div>

docs/source/_static/logos

@@ -0,0 +1 @@
+../../../miscellaneous/logos

docs/source/conf.py

@@ -18,7 +18,7 @@
 
 # -- Project information -----------------------------------------------------
 
-version = "v24.04.0a0"
+version = "v24.04.0a1"
 release = f"{version}-dev"
 project = "Quantum ESPRESSO App"
 copyright_first_year = "2023"

docs/source/index.rst

@@ -146,7 +146,7 @@ We also acknowledge support from:
 - the European Union's Horizon 2020 research and innovation programme (Grant No. 957189, `project BIG-MAP <https://www.big-map.eu>`_);
 - the `MARVEL National Centre for Competency in Research <http://nccr-marvel.ch>`_ funded by the `Swiss National Science Foundation <http://www.snf.ch/en>`_;
 - the MARKETPLACE project funded by `Horizon 2020 <https://ec.europa.eu/programmes/horizon2020/>`_ under the H2020-NMBP-25-2017 call (Grant No. 760173);
-- the `MaX European Centre of Excellence <http://www.max-centre.eu/>`_ funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.
+- the `MaX European Centre of Excellence <http://www.max-centre.eu/>`_ funded by the Horizon 2020 EINFRA-5 program (Grant No. 676598).
 
 .. raw:: html
 

setup.cfg

@@ -1,6 +1,6 @@
 [metadata]
 name = aiidalab_qe
-version = 24.4.0a0
+version = 24.4.0a1
 description = Package for the AiiDAlab QE app
 long_description = file: README.md
 long_description_content_type = text/markdown
@@ -50,12 +50,14 @@ dev =
 aiidalab_qe.app.parameters = qeapp.yaml
 aiidalab_qe.app.static = *
 aiidalab_qe.app.structure.examples = *
+aiidalab_qe.plugins.xas = pseudo_toc.yaml
 
 [options.entry_points]
 aiidalab_qe.properties =
     bands = aiidalab_qe.plugins.bands:bands
     pdos = aiidalab_qe.plugins.pdos:pdos
     electronic_structure = aiidalab_qe.plugins.electronic_structure:electronic_structure
+    xas = aiidalab_qe.plugins.xas:xas
 
 [aiidalab]
 title = Quantum ESPRESSO
@@ -64,7 +66,7 @@ categories =
     quantum
 
 [bumpver]
-current_version = "v24.04.0a0"
+current_version = "v24.04.0a1"
 version_pattern = "v0Y.0M.PATCH[PYTAGNUM]"
 commit_message = "Bump version {old_version} -> {new_version}"
 commit = True

src/aiidalab_qe/plugins/xas/__init__.py

@@ -0,0 +1,31 @@
+from importlib import resources
+
+import yaml
+from aiidalab_widgets_base import ComputationalResourcesWidget
+
+from aiidalab_qe.common.panel import OutlinePanel
+from aiidalab_qe.plugins import xas as xas_folder
+
+from .result import Result
+from .setting import Setting
+from .workchain import workchain_and_builder
+
+PSEUDO_TOC = yaml.safe_load(resources.read_text(xas_folder, "pseudo_toc.yaml"))
+
+
+class XasOutline(OutlinePanel):
+    title = "X-ray absorption spectroscopy (XAS)"
+    help = """"""
+
+
+xs_code = ComputationalResourcesWidget(
+    description="xspectra.x", default_calc_job_plugin="quantumespresso.xspectra"
+)
+
+xas = {
+    "outline": XasOutline,
+    "code": {"xspectra": xs_code},
+    "setting": Setting,
+    "result": Result,
+    "workchain": workchain_and_builder,
+}

src/aiidalab_qe/plugins/xas/pseudo_toc.yaml

@@ -0,0 +1,26 @@
+---
+xas_xch_elements: [C, Li]
+pseudos:
+    pbe:
+        gipaw_pseudos:
+            C: C.pbe-n-kjgipaw_psl.1.0.0.UPF
+            Cu: Cu.pbe-n-van_gipaw.UPF
+            F: F.pbe-gipaw_kj_no_hole.UPF
+            Li: Li.pbe-s-rrkjus-gipaw.UPF
+            O: O.pbe-n-kjpaw_gipaw.UPF
+            Si: Si.pbe-van_gipaw.UPF
+        core_wavefunction_data:
+            C: C.pbe-n-kjgipaw_psl.1.0.0.dat
+            Cu: Cu.pbe-n-van_gipaw.dat
+            F: F.pbe-gipaw_kj_no_hole.dat
+            Li: Li.pbe-s-rrkjus-gipaw.dat
+            O: O.pbe-n-kjpaw_gipaw.dat
+            Si: Si.pbe-van_gipaw.dat
+        core_hole_pseudos:
+            1s:
+                C: C.star1s.pbe-n-kjgipaw_psl.1.0.0.UPF
+                Cu: Cu.star1s-pbe-n-van_gipaw.UPF
+                F: F.star1s-pbe-gipaw_kj.UPF
+                Li: Li.star1s-pbe-s-rrkjus-gipaw-test_2.UPF
+                O: O.star1s.pbe-n-kjpaw_gipaw.UPF
+                Si: Si.star1s-pbe-van_gipaw.UPF