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Hello, I am having issues connecting to the SQL database using python on an Ubuntu platform. It appears to be a problem with connecting to the qmpy/db/settings.py file. I edited this with the login in…
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I suspect something might be off with the estimation of polynomial coefficients for the calculation of heat capacity/temperature dependant properties.
I have tried adding a hypothetical component …
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On a fresh install of MSWH, using the README instructions, The `mswh.system.tests.test_models.SystemTests.test_solar_electric` test fails with the following error trace:
```python
Traceback (most …
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I have written a C++ library that allows for evaluation of thermodynamic equation of state written in terms of residual Helmholtz energy (only, not derivatives): https://github.com/ianhbell/teqp . De…
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With predict trace tool, I always get a confidence level of
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## Current Behavior
Conda supplies their own linker, which does not correctly link the C-standard library under OpenSuse.
If I use the system's pip without anaconda everything works fine.
Rel…
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Hi Jonathan,
On the website ("Download additional examples"), in
Metabolomics: Khodayari & Maranas kinetic model of Escherichia coli metabolism
Metabolomics: Gerosa thermodynamic model of Esche…
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I have installed aiida-core in a python venv and it is working fine.
However, when i try to install "aiida-quantumespresso" plugin using:
> pip install aiida-quantumespresso
into the aiida ven…
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The last change I want to implement at the moment deals with a few nucleotide bi/tri phosphate cycles involving 2.7.1.40 and 2.7.4.6 (see diagram), and presumably the redundant ones that are not curre…
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Installed `robocrys` and `openbabel` in a conda env, and after trying `robocrys mp-856`, I get the following:
```bash
> Traceback (most recent call last):
> File "c:\users\sterg\anaconda3\envs\…