avoid nan when calculate the potential gradient of box vector #92
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* Add requirement of mdtraj, optax and pymbar to the doc * Fix benzen demo (deepmodeling#75) * Add Gitee_mirror * Fix mirror CI/CD * Update ben-prm.xml Co-authored-by: Yingze Wang <ericwangyz@pku.edu.cn> Co-authored-by: Roy-Kid <lijichen365@126.com> Co-authored-by: KuangYu <windwhisper.yu@gmail.com> Co-authored-by: Jichen Li <42854324+Roy-Kid@users.noreply.github.com> Co-authored-by: crone <2223469329@qq.com> Co-authored-by: Yuzhi Zhang <529133328@qq.com>
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Checks failed, might want fix it? |
fixed. |
KuangYu
approved these changes
Apr 20, 2023
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Avoid "nan" when calculating the gradients of square x in Dispersion calculation.