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### Objective
Weekly inventory check-in
### Invited Participants
Brian VDW, Ronnie, Ray, John,
### Agenda
Add agenda here or create agenda from [this template](https://docs.google.com/docum…
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原因:解析用到的 Regex 需要更新为多行匹配版本:
![图片](https://user-images.githubusercontent.com/23279426/219957194-25e71bf3-8032-490f-877a-b356a91f89ed.png)
`Regex::new()` 默认为单行匹配
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**Describe the bug**
The `disable_version_check` argument to the `ForceField` constructor behaves opposite of what I expect. Setting it to `True` appears to enable a version check whereas setting…
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I think the models in the documentation notebook are very well described. But, it was not clear to me (who is not very familiar with this project) exactly what the goals of this project are -- e.g., w…
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> What application are you using?
Other / Not sure
> Describe the problem.
Couldn't find a way to make a service request through the Finance and Purchasing page for Purchase Requests, so I'm sen…
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I want to use some vdw contained funtionals (beef-vdw, B97m-v, scan-rvv10). These funtionals can be found in libxc. However, libxc does not include the VDW contribution in BEEFVDW that has to be adde…
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We seem to get different results for alt A when we run both B and A or just A on 1xso. When we do both or B, the B reports (which are computed first) are the same, so it looks like some failure to com…
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Hi, thanks for maintaining dssp!
I recently tried to use dssp with Concoord, but no version from 2. until 4. worked. Older versions of dssp have been shown to have worked, but those are not availab…
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- The 1-4 bonding constants (vdw and electro) seem to always output 0.5, when using:
new_structure_iteration.scaling_factors["vdw_14"]
new_structure_iteration.scaling_factors["coul_14"]
- The c…
bc118 updated
2 years ago
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In the following integral function, when n2=22144 the integral value is w= 0.4256854383924181. But with matlab, integral value will be 11768644300129.305. I checked the value and found matlab is r…