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License: Other
Python library for generation of MOFs, COFs, Zeolites...
License: Other
Pip installing autografs (AuToGraFS) has requirement for numpy 1.14.6 (at least for linux 3.10.0-957.12.2.el7.x86_64) which does not find the "numpy.core._multiarray_umath" module.
Subsequently upgrading to numpy 1.18.0 raises warning of incompatibility, however numpy 1.18.0 works find thus far.
Requesting an update to the requirements file.
Dear Dr. Damien Coupry,
Would you please update the examples? Thanks!
Best,
Daqiang
If you use a random liker with several atoms in 3D(not like the example of benzene just in 2D), it doesn't connect the linker and the center properly correctly. It is supposed to the linker two X atoms make a line, and this line aligns with the line that comes from center two X atom and then they align. But AuToGraFs just connect them randomly without attention to the junction point. attached is a linker and the python AuToGraFs code which shows this problem.
test.tar.gz
Write better docstrings for automatic documentation generation
in the previous version, we could put the layer and pillar linker according to the order of them an autograf put them in right place for PCU topology and a paddle wheel node. in the current version, it is random and if you run the same code, it gives you different MOFs each time randomly. This happens mostly when one of the linkers is not symmetric. if you run the following code several times, you can see the problem.
bug.tar.gz
Some MOFS rely on SBUs that are assymetrical (P1).
The alignment code should suffice to define "custom symmetries" for SBU -> topology matching
This is needed for highly custom topologies with weird periodicities etc.
"defect_octahedral" which mentioned in the usage examples is not implemented in the code. trace the sample on the web page again.
Write and test type annotations for better bug hunting
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