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I'd like i-PI to support geometry optimizations of periodic systems in which also the cell degrees of freedom are optimized. In the past, I've used ASE's [`FrechetFilter`](https://gitlab.com/ase/ase/-…
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Hello,
I am trying to generate conformations for a cyclic peptide using crest v3.0.1, precompiled binary, commit (1782d7d), xtb version 6.6.1. I get an error when using this command `crest xtbtop…
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Initially I optimised the structure with xtb using
xtb psu_u_stack.xyz --opt extreme --gfn 2 --alpb water --chrg -1 --uhf 1
then I took the optimised xtbopt.xyz to run crest using:
crest --gfn2 -…
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**Is your feature request related to a problem? Please describe.**
This function is available in the c++ library (seems to have been added recently), but the python bindings are missing: https://gi…
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# Analysis of PyFAI geometry optimization
## Context
Following the geometry calibration on experiment mfxx49820 run 8 (see #197), we would like to translate the custom-made geometry optimization…
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Here's a list of things that need to be done according to [Hugh's production schedule](https://indico.fnal.gov/event/66222/contributions/300060/attachments/181792/249424/ProductionSchedule.pdf) from S…
jdkio updated
3 weeks ago
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this would be a really big effort, unless someone else has a Julia package that we can call out to for this
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### What happened?
This test is in the weekly CI schedule and happened 1x over the past few weeks:
1. https://drake-jenkins.csail.mit.edu/view/Weekly%20Production/job/linux-jammy-gcc-bazel-weekl…
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Dear developers,
Is there any plan to set wavefunction (orbital coef. from an old calculation) as an initial guess for the new one?
E.g. a customed geometry optimization/MD would need the wavefuncti…
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Hello,
I have noticed that autodE aborts when, during the reactants/products conformational search, a geometry optimisation fails and the energy of the conformer cannot be retrieved.
I took a lo…