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computational-science
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Feb 10, 2021
Is your feature request related to a problem? Please describe
When I first wanted to obtain the entry point from a Group
instance, I intuitively looked for the entry_point
attribute. However, it seems that the entry point of a Group
type can be obtained with the type_string
attribute instead. Is there a difference between the type_string
and the entry point? If not, perhaps we can
Easiest would probably be to use cffi instead of manual CPython binding.
See also conda-forge/reprozip-feedstock#11
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Sep 14, 2021 - C++
In the file defining the Alkene functional group (stk.molecular.functional_groups.alkene.py), lines 103 and 116 return self.atom1
and self.atom2
.
atom1
and atom2
do not exist.
Should be return self._atom1
and return self._atom2
.
This issue is not picked up with the current tests so suggests a need to see if each atom can be retrieved successfully ( get_carbon1
etc.) for each fu
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I was trying to figure out why we get memory leaks in osim-rl. I use a slightly different custom version of osim-rl. However, it seems that everything points towards the integrate function of the Manager. The new version of the Manager does not have a reset mechanism and therefore one must delete the manager and create a new one. I have a minimu