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Improve handling of PBC info from openbabel #880

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jennyfothergill opened this issue Apr 27, 2021 · 0 comments
Open

Improve handling of PBC info from openbabel #880

jennyfothergill opened this issue Apr 27, 2021 · 0 comments
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@jennyfothergill
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TODO comments from mbuild/conversion.py

769-        if not ignore_box_warn:
770-            warn("No unitcell detected for pybel.Molecule {}".format(pybel_mol))
771:#       TODO: Decide how to gather PBC information from openbabel. Options may
772-#             include storing it in .periodicity or writing a separate function
773-#             that returns the box.

related to #872
jennyfothergill added a commit to jennyfothergill/mbuild that referenced this issue Apr 27, 2021
@jennyfothergill
see mosdef-hub#880
2740b48
justinGilmer pushed a commit that referenced this issue Apr 27, 2021
@jennyfothergill
Remove TODO comments (#876)
1ca3ff8 
* remove todo, see issue #875

* see #877

* see #878

* see #879

* see #880

* see #881

* see #882

* see #883

* see #884

* see #885

* see #886
umesh-timalsina referenced this issue in GOMC-WSU/MoSDeF-GOMC Mar 22, 2022
@jennyfothergill
Remove TODO comments (#876)
1096d19 
* remove todo, see issue #875

* see #877

* see #878

* see #879

* see #880

* see #881

* see #882

* see #883

* see #884

* see #885

* see #886
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@jennyfothergill @CalCraven