Coop coordination #280
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Coop coordination #280
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Add an optional key to the dictionary input of COOP calculation that includes the coordination number to be considered for each of the two elements
felipeZ
suggested changes
Sep 11, 2020
| from qmflows.parsers.xyzParser import readXYZ | ||
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| from nanoCAT.recipes import coordination_number |
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nanoCAT must be included in the library requirements at setup.py
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@juliette1996 Could you please provide a description of what is the purpose of this PR? |
Codecov Report
@@ Coverage Diff @@
## master #280 +/- ##
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- Coverage 83.23% 82.84% -0.40%
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Files 23 23
Lines 1563 1574 +11
Branches 194 198 +4
==========================================
+ Hits 1301 1304 +3
- Misses 209 215 +6
- Partials 53 55 +2
Continue to review full report at Codecov.
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BvB93
reviewed
Sep 14, 2020
| element_2_index = [i for i, s in enumerate(mol) if element_2.lower() in s] | ||
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| # For the two selected elements, only the indices corresponding to a given coordination number | ||
| else: |
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Fyi, you can also make nano-CAT an optional dependency and then raise any potential ImportErrors whenever a code branch is reached that does require nano-CAT:
from typing import Optional
try:
from nanoCAT import coordination_number
NANOCAT_EX: Optional[ImportError] = None
except ImportError as ex:
NANOCAT_EX = ex
def compute_overlap_and_atomic_orbitals(...):
if config["elements_coordination"] is None:
...
elif NANOCAT_EX is not None:
raise NANOCAT_EX
else:
coord = coordination_number(geometry)
...
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Hi @juliette1996 is there any update in this PR? :) |
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