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Hi! I am trying to run a WRF+ROMS+SWAN experiment. I already ran a WRF+ROMS experiment, the problem appears now when I include SWAN model. I just receive this error information:
Coupled Input File …
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I can see that in the Quasi-Harmonic Approximation job, there is no structure minimisation done for each of the strained structures, which gives wrong displacement fields. I did a small calculation in…
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Hi @TomWagg @katiebreivik while doing the JOSS review, but sort of beyond its scope, I came up with some very naive/basic questions about the assumptions and range of validity for what you've chosen t…
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Greetings,
I'm running a single trajectory protein-ligand system GBSA free energy calculation with IE using a temperature for the IE of 310.15 K.
When I run the software, the next prompt appear…
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I am trying to figure out how to do Phonopy calculations using pyiron+vasp. I tried this code but it raises 'JobPath' object has no attribute 'create_job' error. I will appreciate it if anyone can exp…
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Dear all,
I am calculating expansion coefficient, heat capacity and isothermal bulk modulus using different potentials and structures for my master thesis. While I was wandering in the repo, I have f…
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I would like to calculate phase diagrams for interatomic potentials and even DFT. While this is a challenging topic, with a lot of questions to address, Yuri Mishin seems to be able to calculate phase…
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I thought we already had an issue for this but don't see it.
This feature was previously discussed with @kinzani @meinhorn @warda-rahim @zccaayo
and is particularly relevant for calculations in …
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Isn’t a FunctionSpace (almost by definition) just a Space with evaluation defined (that respects the linearity of the space)?
It almost feels like `Fun` is misnomer, as the space could be something…
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Hi All,
I was wondering if a capability like "finite temperature cell-optimization with isotopic species" exists/feasible in the current state of code (cellopt branch). I had a peak at few snippets r…
abb58 updated
8 years ago