superstar54

Xing Wang superstar54

66 followers · 15 following

Paul Scherrer Institute
Switzerland

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beautiful-atoms/beautiful-atoms Public

Python module for drawing and rendering beautiful atoms and molecules using Blender.

Python 158 27
aiidateam/aiida-workgraph Public

Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote execution capabilities.

Python 10 8
weas-widget Public

A widget to visualize and edit atomic structures in Jupyter Notebook

Python 30 3
aiidalab/aiidalab-qe Public

AiiDAlab App for Quantum ESPRESSO

Python 14 18

2,137 contributions in the last year

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March 2025

Created 112 commits in 11 repositories

Created 3 repositories

superstar54/aiidalab-qe-examples
This contribution was made on Mar 31
superstar54/aiida-resource-registry Python
This contribution was made on Mar 31
superstar54/aiida-website Python
This contribution was made on Mar 14

Created a pull request in aiidalab/aiidalab-qe that received 5 comments

Mar 25

Bump version v25.03.0 -> v25.04.0a1

Release the alpha version of v25.04.0 to include some critical fixes since v25.03.0.

+4 −4 lines changed • 5 comments

Opened 65 other pull requests in 11 repositories

aiidateam/aiida-workgraph 25 merged

Do not run widget hook by default
This contribution was made on Mar 29
Use pyfunction
This contribution was made on Mar 24
Remove execution count and while workgraph type
This contribution was made on Mar 21
Do not de-serialize data when loading PytohnJob task
This contribution was made on Mar 21
Add shold_serialize key
This contribution was made on Mar 20
Update quick start
This contribution was made on Mar 20
Fix imported pythonjob task
This contribution was made on Mar 20
Drop usage of {{}} and remove str type in property
This contribution was made on Mar 19
Rename TaskCollection to TaskSet
This contribution was made on Mar 19
Check task's parent is None before adding it as child
This contribution was made on Mar 19
Fix link limit for the calcfunction task
This contribution was made on Mar 19
Add graph attribute to Task:
This contribution was made on Mar 19
Add graph manager and task wrapper
This contribution was made on Mar 17
Fix PythonJob inputs
This contribution was made on Mar 14
Support dynamic inputs
This contribution was made on Mar 13
Add map info to the attribute
This contribution was made on Mar 11
Fix the function outputs of PythonJob
This contribution was made on Mar 11
Add schema
This contribution was made on Mar 11
Enhancing WorkGraphEngine Execution in aiida-workgraph
This contribution was made on Mar 9
Add Map tasks
This contribution was made on Mar 7
Fix PythonJob deserializer
This contribution was made on Mar 5
Refactor If_ and While_ using BaseFlowBlock, fix task zone handling
This contribution was made on Mar 4
Use EntryPointPool
This contribution was made on Mar 3
Refactor task manager
This contribution was made on Mar 1
Refactor the decorator.py using TaskFactory
This contribution was made on Feb 28

scinode/node-graph 16 merged

Lazy load the widget when used
This contribution was made on Mar 29
Add should_serialize option
This contribution was made on Mar 21
Check active zone when adding new node
This contribution was made on Mar 20
Override __setattr__ and __getattr__ methods
This contribution was made on Mar 19
Allow passing kwargs in set_socket_value
This contribution was made on Mar 19
Decorators return the wrapper, add socket operation and graph manager
This contribution was made on Mar 17
Fix register_pickle_by_value
This contribution was made on Mar 14
Socket namespace from dict
This contribution was made on Mar 13
Fix get_all_keys in namespace
This contribution was made on Mar 11
remove unused data
This contribution was made on Mar 11
Remove node group and ctrl links
This contribution was made on Mar 10
Fix create nested namespace socket
This contribution was made on Mar 10
Fix load node
This contribution was made on Mar 10
Use src folder
This contribution was made on Mar 3
Add EntryPointPool
This contribution was made on Mar 3
Refactor decorator
This contribution was made on Mar 1

aiidalab/aiidalab-qe 6 merged 1 closed 1 open

Add bader, wannier90 and pythonjob codes
This contribution was made on Mar 31
[Fix] Permission error for .conda folder in the Docker image
This contribution was made on Mar 17
Avoid permission error for .conda folder
This contribution was made on Mar 17
Add guides to the package data
This contribution was made on Mar 14
Bump version v24.10.0a8 -> v25.03.0
This contribution was made on Mar 7
Fix the requires_aiidalab_qe.
This contribution was made on Mar 6
[Docs] Add event section and PSI school 2025
This contribution was made on Mar 6
Add status field to the plugin entry to show the maturity or release stage of the plugin
This contribution was made on Mar 5

aiidateam/aiida-pythonjob 7 merged

Use JsonableData
This contribution was made on Mar 27
Refactor parser
This contribution was made on Mar 26
Do not store pickled function data
This contribution was made on Mar 25
pyfunction handles already serialized results
This contribution was made on Mar 24
Override function_outputs from the inputs parameters
This contribution was made on Mar 24
Validate the function_outputs
This contribution was made on Mar 24
Add traceback in serializer
This contribution was made on Mar 22

aiidateam/aiida-website 2 merged

Update QE app blog using the edge image
This contribution was made on Mar 17
Add blog: Exploring the AiiDAlab-QE App for Materials Simulations
This contribution was made on Mar 14

aiidateam/aiida-workgraph-web-ui 2 merged

Support inspecting nested WorkGraph
This contribution was made on Mar 11
Refactor WorkGraph & DataNode tables to use DataGrid
This contribution was made on Mar 2

aiidalab/aiidalab-qe-examples 1 merged

Add Bader charge examples
This contribution was made on Mar 31

superstar54/aiidalab-qe-wannier90 1 merged

Bump pythonjob to 0.2.3
This contribution was made on Mar 27

scinode/node-graph-widget 1 merged

Support Map zone
This contribution was made on Mar 8

superstar54/aiida-bader 1 merged

Add in-app guide
This contribution was made on Mar 6

superstar54/workgraph-collections 1 open

Update to workgraph 0.5
This contribution was made on Mar 5

Reviewed 15 pull requests in 6 repositories

aiidalab/aiidalab-qe 9 pull requests

Always refresh NGLView to ensure it is indeed rendered
This contribution was made on Mar 31
Add bader, wannier90 and pythonjob codes
This contribution was made on Mar 31
Reduce documentation duplication by linking to AiiDAlab docs
This contribution was made on Mar 31
Update app w.r.t new protocols
This contribution was made on Mar 31
Include PP plugin in manager
This contribution was made on Mar 27
Adding post install for muons
This contribution was made on Mar 11
Add missing in-app-guides hook in results panel
This contribution was made on Mar 6
changing phonon and muon versions in plugin_list.
This contribution was made on Mar 6
Change UI for energy thresholds to per atom
This contribution was made on Mar 3

aiidateam/aiida-workgraph 2 pull requests

Adding function for custom type mapping
This contribution was made on Mar 29
Add feature to create Task from AiiDA ProcessBuilder
This contribution was made on Mar 14

aiidalab/aiidalab 1 pull request

Update documentation
This contribution was made on Mar 27

aiidateam/aiida-website 1 pull request

Add blog: Exploring the AiiDAlab-QE App for Materials Simulations
This contribution was made on Mar 14

aiidalab/aiidalab-home 1 pull request

Implement and utilize countdown widget (for temporary deployments)
This contribution was made on Mar 7

aiidateam/aiida-core 1 pull request

CLI: add option --clean-workdir to verdi node delete
This contribution was made on Mar 4

Created an issue in aiidateam/aiida-workgraph that received 3 comments

Mar 19

Docs wrong: graph_builder for loop section

The example is wrong in the howto->graph_builder -> for loop section. It creates many task, but only output the last one to the ctx.

3 comments

Opened 14 other issues in 5 repositories

aiidalab/aiidalab-qe 5 open 3 closed

Git is not installed in the QE image
This contribution was made on Mar 31
mpirun can not detect correct number cpus on the AiiDAlab server
This contribution was made on Mar 31
Update plugin's state when the installation finished
This contribution was made on Mar 27
The properties List is converted to a Data again!
This contribution was made on Mar 14
App Guide error: Application crashed with KeyError
This contribution was made on Mar 14
Permission error in aiidalab-launch using qeapp docker image
This contribution was made on Mar 14
Use new protocol
This contribution was made on Mar 11
Missing results-panel in-app guide
This contribution was made on Mar 6

aiidateam/aiida-workgraph 3 closed

PythonJob task: serialize the data twices
This contribution was made on Mar 20
Visualize the WG with PythonJob task will create aiida data node
This contribution was made on Mar 20
Can not set {{x}} for namespace socket
This contribution was made on Mar 8

aiidalab/aiidalab-widgets-base 1 open

Can not setup computer using password mode
This contribution was made on Mar 31

aiidateam/aiida-pythonjob 1 open

Drop usage of PickledData for the function
This contribution was made on Mar 14

aiidateam/aiida-workgraph-web-ui 1 open

Inspect nested WorkGraph
This contribution was made on Mar 12

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Xing Wang superstar54

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2,137 contributions in the last year

Contribution activity

March 2025

Created a pull request in aiidalab/aiidalab-qe that received 5 comments

Bump version v25.03.0 -> v25.04.0a1

Created an issue in aiidateam/aiida-workgraph that received 3 comments

Docs wrong: graph_builder for loop section