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It may be useful to be able to add a new function to a `BlockFunction`.
Requires `append`. It may be useful to override `__add__` method?
Similarly for `BlockOperator`
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**Describe the bug**
Using geometry optimization on a 14-mer double stranded DNA using gfnff I don't get the
same structure for repeated calculations. I ran the same calculation 10 times and for 4 s…
gnarw updated
3 months ago
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This is a tracker and discussion forum for API changes that we want to make when we are working on 3.x.x now that SDL3 is nearing prerelease (and thus release in the not-so-distant future). Want a pie…
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submitted `inst/jma_knot.tex` to _Journal of Mathematics and the Arts_.
The submission ID is: 209604076
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## ❓ Questions and Help
I'm trying to do some imitation learning with CompilerGym's llvm envornment. I want to get the passes taken by optlevel -Oz in llvm, then input them to CompilerGym, and hope…
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When I optimize an adsorbate complex structure using xtb, I notice that the unit cell changes, but I just want to do a pure geometry optimization.I don't know how to do this.
I use this code to optim…
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Hi @robertodr, don't worry, this isn't a new error. This is an update on that old trouble of PCMSolver v1.3 failing on several of the Psi4 tests; you and I both tried to solve it a couple year…
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It appears that the support material lines and grids generated for overhangs are determined from a fixed reference point per the settings entered under the expert settings. They generate in the same r…
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For small molecules, the UKS density fitting gradient is OK.
There is a problem of UKS density fitting gradient when I compute T1 state of PXZ-DPS. The direct SCF is OK.
import time
import pyscf
…
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```
root@aiida-rev-6:~# verdi process report 1478
*** 1478 [Li2Pt/191/hP3: Geometry optimization [1]]: None
*** Scheduler output: N/A
*** Scheduler errors: N/A
*** 1 LOG MESSAGES:
+-> REPORT at …