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Increase the chemical space coverage of unit tests #148

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2 of 3 tasks

zasdfgbnm opened this issue Dec 11, 2018 · 1 comment

Open

2 of 3 tasks

Increase the chemical space coverage of unit tests #148

zasdfgbnm opened this issue Dec 11, 2018 · 1 comment

Contributor

zasdfgbnm commented Dec 11, 2018 •

edited

Add 3D structures from NIST Add 3D structures downloaded from NIST to unit test set #146
Add more off-equilibrium structures, reactions
Test structure optimization Test on structural optimization #153

zasdfgbnm added the 0.2 label

This was referenced Dec 12, 2018

Release TorchANI 0.2 #149

Closed

Test on structural optimization #153

Merged

zasdfgbnm removed the 0.2 label

Contributor Author

zasdfgbnm commented Jun 6, 2019

Add xyz files in this folder:
https://github.com/aiqm/torchani/tree/master/tools/generate-unit-test-expect

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