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I am interested in using Clapeyron.jl to correlate experimental ternary LLE data. I can figure out how to construct a model (at least in some cases*), but I cannot figure out how to call "LLE" with t…
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Hello, I have learned the code for enthalpy calculation and excess enthalpy (https://github.com/BioSTEAMDevelopmentGroup/thermosteam/blob/master/thermosteam/free_energy.py), I have two questions about…
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Would be great to support Yaml natively.
This was also mentioned by @fabiendibot on #3046
It would also be nice if the CMDLets had the goal of cleanly handling conversion of objects that came f…
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**Describe the bug**
Waterswap calculations will not restart successfully
**To Reproduce**
Run a short (2 or 3 iteration) Waterswap calculation. Restart it from the restart file.
The output yo…
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**[Original report](https://bitbucket.org/joe_fowler/mass/issues/122) by Galen O'Neil (Bitbucket: [oneilg](https://bitbucket.org/oneilg), GitHub: [oneilg](https://github.com/oneilg)).**
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Hi all,
I would like to obtain a CASSCF wavefunction with a specific symmetry, which can be other than that of the ground-state. E.g. for singlet naphthalene (D2h point group, ground-state with A…
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Create a Markdown version of the README to make the project more accessible to people visiting the GitHub page.
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Since atomate2 is now fairly stable, I wanted to start a discussion about the best route to merging the schemas in atomate2 with those in emmet. There are a few potential issues and I'm not sure how b…
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Hi, I have some finished pyiron phonopy jobs. I run these jobs individually for different volumes of the same structure. Now I want to plot the QHA Free energy-Volume-Temperature curves with phonopy b…
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Hi,
So i use to run TS searches invoking the script below
import autode as ade
ade.Config.n_cores = 2
ade.Config.hcode = 'NWChem'
ade.Config.lcode = 'XTB'
ade.Config.max_core = 4000
r1 = ad…