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Migrate to new MP API, fix failing examples #61
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Migrate to new MP API, fix failing examples #61
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@@ -5,5 +5,5 @@ nbmake | |||
pymatgen | |||
pymatgen-analysis-diffusion | |||
mp-api | |||
# BoltzTraP2 # Does not work because numpy not detected. |
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This was related to a build time isolation issue from BoltzTraP2
side, have been fixed now
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2017-09-03-Analyze and plot band structures
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… into fix-bs-plot-example
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micromamba activate venv | ||
cd notebooks | ||
pwd | ||
pytest --ignore-glob=*notest.ipynb --nbmake . |
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TODO: either use notest
pattern to ignore file, or insert pytest.skip
mark (not sure how to achieve this for ipynb though)
MPRester
from legacypymatgen.ext.matproj
tomp_api
, also addmp_api
to dependency install step, as previous example implicitly depends on either legacy or newMPRester
but doesn't install it (MPRester
would be None).pre-commit
hookstest.yml
PMG_MAPI_KEY
config, need maintainer help, [Dev/CI] Repo secretPMG_MAPI_KEY
missing or set to legacy key? #62pip install -U pymatgen
2a986bd:matgenb/README.md
Lines 82 to 83 in 53abce7
from __future__ import annotations
andmypy
frompre-commit
1c4c9f9 because notebooks are not annotatedFix failing examples
Taken over or tracked elsewhere
Cohpcar
inmatgenb
example notebook:ValueError: setting an array element with a sequence.
materialsproject/pymatgen#4215)Cohpcar
inmatgenb
example notebook:ValueError: setting an array element with a sequence.
materialsproject/pymatgen#4215)Examples only work with legacy MP API key