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### 先决条件
- [X] 我已尝试更新[模板版本](https://github.com/nju-lug/NJUThesis/blob/master/CHANGELOG.md)
- [X] 我已检索[模板手册](http://mirrors.ctan.org/macros/unicodetex/latex/njuthesis/njuthesis.pdf)
- [X] 我已检索[项目 wiki…
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I found that pyscf uses a lot of memory when initializing CCSD, which makes the calculation expensive.
For example, my system is a 7-atom molecule with 269 basis functions and pyscf needs about 128…
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The goal of this issue is to solicit ideas from the team and the community about what the ResearchHub homepage could look like. More specifically:
- What type of content would you like to see in it…
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Now that a decent fraction of the code has been refactored or rewritten, I think it's time we focus on the tally module. There are numerous problems with the tally module:
- Doesn't truly support coll…
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On v0.1.25 on OSX, I get the following error when computing gradients from the following jit-compiled function.
```python
import numpy as onp
import jax.numpy as np
from jax import grad, jit
…
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## Overview
This design exploration aims to improve the overall experience for new users while also providing value for existing users. Going through feedback from new and existing users we've hear…
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KEYWORD=UDFT B3LYP BASIS=DEF2-SVP SCF=9999 DENSERMS=.0000010000 CUTOFF=.0000000100 GRADCUTOFF=.0000001000 BASISCUTOFF=.0000010000 CHARGE=0 MULT=2 GRADIENT EXTCHARGES
============== JOB CARD ====…
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Dear user and developers,
Due to serious personal issues I am forced to handover github compendium project and organization to someone else - in future I will not be able to participate in any way.
…
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I just read your blog entry regarding rigorous numerical integration with ARB. This seems to be an amazing piece of additional functionality, and I am looking forward to the forthcoming next release…
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Copying [the forum post](https://discuss.libp2p.io/t/dht-optimistic-provide/1143) to this repository.
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Hi everyone,
Over the last weeks, some ResNetLab collaborators (including me) conduct…