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jkitchin / vasp

New ASE compliant Python interface to VASP
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PropertyNotImplementedError in get_property #39

Closed ps052537 closed 2 years ago

ps052537 commented 7 years ago

Hi, I am trying to use vasp compiler with ase v3.13.0. But, I always meet PropertyNotImplementedError in get_property for any calculation like get_stress(), get_potential(), get_forces(), ....etc.

I tried ase.calculators.vasp, and they work well. Can you help me find the problem?

Unhandled exception in Vasp Traceback (most recent call last): File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/vasp/vasp/vasp.py", line 48, in inner return func(self, *args, *kwargs) File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/ase/calculators/calculator.py", line 472, in get_property raise PropertyNotImplementedError PropertyNotImplementedError Unhandled exception in Vasp Traceback (most recent call last): File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/vasp/vasp/vasp.py", line 48, in inner return func(self, args, kwargs) File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/ase/calculators/calculator.py", line 432, in get_stress return self.get_property('stress', atoms) File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/vasp/vasp/vasp.py", line 51, in inner return self.exception_handler(self, sys.exc_info()) File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/vasp/vasp/vasp.py", line 48, in inner return func(self, args, kwargs) File "/home/yoop/sw/anaconda2/lib/python2.7/site-packages/ase/calculators/calculator.py", line 472, in get_property raise PropertyNotImplementedError PropertyNotImplementedError

jkitchin commented 7 years ago

Thanks for reporting this. I am traveling for the next two weeks, so I won't get a chance to look into this until after Jun 12.

yqshao commented 7 years ago

ASE changed the NotImplementedError in since 3.13.

which is not handled correctly in readers.py

So using a older version of ase should fix this.

jkitchin commented 7 years ago

Thanks . When I get back in mid June I plan to update this to the current ase and python3.

On Sat, May 27, 2017 at 9:01 AM yqshao notifications@github.com wrote:

ASE changed https://gitlab.com/ase/ase/commit/63cd0d3d8f3bb273ce312f964ef614b2846e9162 the NotImplementedError in since 3.13.

which is not handled correctly in readers.py https://github.com/jkitchin/vasp/blob/master/vasp/readers.py@386

So using a older version of ase should fix this.

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jkitchin commented 7 years ago

I believe this is fixed for ase 3.13 and python3 in the python3 branch of vaspy. I won't get a chance to look into a python2 fix for a while though.

jkitchin commented 7 years ago

Hopefully better late than never. I think I have pushed a fix for this for Python 2.