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ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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[BUG] change aiida-vasp dependency #62

Closed ezpzbz closed 3 years ago

ezpzbz commented 3 years ago

context

The current version of setup.json defines the aiida-vasp dependepncy as aiida-vasp==1.0.1 which will result in installing it from pypi server. However, it is not something we want when using aiida-bjm. The reason is that I have slightly modified the plugin:

https://github.com/pzarabadip/aiida-vasp/commit/d1ab61ed2aa60024633c21a6c0da46bacb7ea6d4

to only copy CHGCAR and WAVECAR in the restart event. Their implementation copies everything except few. Besides unnecessary copying and disk burning, it has another downside in Michael. SGE scheduler appends the stderr and stdout to the exising ones and therefore, whatever we do in error handling will be neglcted as the previous error flags still exist.

solution

Simply change the dependecy to my fork and that specific commit.

ezpzbz commented 3 years ago

It is fixed in later versions of aiida-vasp.