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**Describe the bug**
When I run `energy_dict = process.getRecords()`, I expect that for every key, there should be the same number of values.
**To Reproduce**
```
mol_1 = BSS.Parameters.openff_u…
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@tomalrussell @mz8i @matkoniecz do send any comments
This first comment box under the 'Data ethics/security' issue is used to both highlight issues and track progress on Colouring Cities content, …
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**Describe the bug**
I think the new caching might be a bit broken in that if you do an energy minimisation, the coordiante is not being updated when you write it down in the same format.
**To Rep…
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Why I am using EFR as opposed to CFR, why haven't more people done this, what are the advantages/disadvantages.
All are good questions, look more into the Morrhill paper.
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Issue:
'keep_feasible=True' in the 'scipy.optimize.NonlinearConstraint' requires 'x0' in 'scipy.optimize.minimize' to meet the constraints. This is so unreasonable for users, because the initial gues…
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Linear-base appears to trigger an assertion failure in GHC master (annoyingly as I was trying to test stuff). It's not our fault, but we need to report, and I won't have time to reduce the bug today. …
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Relate it to purpose.
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There are areas where the minimiser could use improvement:
**Example 1:**
```
for (const v375 in v374) {
}
function v376(v377) {
}
function v378(v379,v380) {
for (let v384 = 0; v384 < …
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**Describe the bug**
I have Unbound with DNSSEC installed. In the configuration I only enabled the option:
auto-trust-anchor-file: /usr/local/etc/unbound/root/anchor/root.key
The rest of th…
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Hi! I'm working on projects related to protonating the protein under a specific pH. I found outputs of AlphaFold2 prediction contain hydrogens in the model and I wonder how AlphaFold2 determines the p…