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adc-connect / adcc

adcc: Seamlessly connect your program to ADC
https://adc-connect.org
GNU General Public License v3.0
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Introduce InputError #93

Closed mfherbst closed 3 years ago

mfherbst commented 3 years ago

During the parsing stage in run_adc, adcc now throws an InputError as a specialised "ValueError"

lgtm-com[bot] commented 3 years ago

This pull request introduces 2 alerts when merging 74082e33f3d2f00f530ae2fa2dfcd03ae75458a3 into 55436b4bbf6c8a716c99add3f15adde341acb9ff - view on LGTM.com

new alerts:

maxscheurer commented 3 years ago

What is wrong with the tests?! The error messages look obnoxious 🔥 🚒

mfherbst commented 3 years ago

I'm on it. pybind11 found a memory issue in the way we use their numpy interface in the HF provider, so now "our" way of doing it is no longer allowed for safety.

maxscheurer commented 3 years ago

Okay, let me know if I can do anything. Is this because of the new pybind11 2.6?

mfherbst commented 3 years ago

Yes indeed. The changes were introduced in 2.6.

mfherbst commented 3 years ago

And now we are hitting the 4th of https://docs.h5py.org/en/stable/whatsnew/3.0.html#breaking-changes-deprecations ...

mfherbst commented 3 years ago

It's always the same when you just want to change a little thing :smile:

maxscheurer commented 3 years ago

Will the changes be backward compatible for pb11 and h5?

mfherbst commented 3 years ago

For pybind11 it's a bit tricky. The HDF5 stuff I might manage. Is that important?

maxscheurer commented 3 years ago

Yes, pybind11 is probably not as bad.. but since h5 gives runtime errors...

mfherbst commented 3 years ago

What do you mean by runtime errors?

maxscheurer commented 3 years ago

Ahh never mind... I thought the pybind11 error was thrown at compile time... but it wasn't.. so yeah it does not matter 😄

mfherbst commented 3 years ago

Hooray ... nah that was a piece of cake, wasn't it ;)

maxscheurer commented 3 years ago

Utterly frustrating...