aiidalab / aiidalab/aiidalab-qe

The properties `List` is converted to a `Data` again!

未关闭
#1,214 2 条评论 1 个 reaction 已指派 0 人 在 GitHub 查看
bug
主要语言
Python
星标
33
派生
25
平均合并
6 小时 7 分钟
30 天内合并 PR
8

描述

I ran the app using the aiidalab-launch and the image of the latest version ghcr.io/aiidalab/qe:v25.03.0 QE.
Try:
- silicon
- full-geometry
- bands+pdos

Then the WorkChain is expected. Here is the error message

```
(base) jovyan@691b0b7dc5ef:~$ verdi process report 734
2025-03-14 13:01:38 [1 | REPORT]: [734|QeAppWorkChain|on_except]: Traceback (most recent call last):
File "/opt/conda/lib/python3.9/site-packages/plumpy/process_states.py", line 228, in execute
result = self.run_fn(*self.args, **self.kwargs)
File "/opt/conda/lib/python3.9/site-packages/aiida/engine/processes/workchains/workchain.py", line 302, in run
return self._do_step()
File "/opt/conda/lib/python3.9/site-packages/aiida/engine/processes/workchains/workchain.py", line 319, in _do_step
finished, stepper_result = self._stepper.step()
File "/opt/conda/lib/python3.9/site-packages/plumpy/workchains.py", line 295, in step
finished, result = self._child_stepper.step()
File "/opt/conda/lib/python3.9/site-packages/plumpy/workchains.py", line 246, in step
return True, self._fn(self._workchain)
File "/opt/conda/lib/python3.9/site-packages/aiidalab_qe/workflows/__init__.py", line 245, in setup
self.ctx.run_relax = "relax" in self.inputs.properties
TypeError: argument of type 'Data' is not iterable
```

The `Properties` input should be a `List`, but it seems to be a `Data` now.

But if I inspect the data manually, it's a `List`, 😕

```
(base) jovyan@691b0b7dc5ef:~$ verdi shell
-| \ oadPython 3.9.13 | packaged by conda-forge | (main, May 27 2022, 16:58:50)
Type 'copyright', 'credits' or 'license' for more information
IPython 7.34.0 -- An enhanced Interactive Python. Type '?' for help.

In [1]: n = load_node(734)

In [2]: n
Out[2]:

In [3]: n.inputs.properties
Out[3]:

In [4]: "relax" in n.inputs.properties
Out[4]: True
```

贡献指南

这个仓库没有索引到贡献指南

评估

这个 Issue 还没有评估数据。

把新 issue 发到你的邮箱

精选适合新手参与的 GitHub issue 摘要。