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Dear All,
I noticed a peculiar behavior during Widom insertion for excess chemical potential (mu excess) computation of a salt pair. This peculiarity is in the variance in mu excess. Ideally as one a…
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Hi there, I have run the following file to determine the charge transfer integral between HOMO and HOMO-1. My aim is to calculate the **hole transfer integral**. Can you please explain what is J_ab, e…
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Time to start the release notes once more. As always please note that these start off as incomplete and gradually fill in over time as they are quite lengthy. If I missed anything or an item is incorr…
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This is a suggestion for a new structure of the sphinx documentation.
Main changes are:
- Improved order
- Dump special methods in new chapter 'Advanced methods'
- Purely physical explanations (…
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The properties.json files should have the following format:
``` python
{property: {
"parser": "awk" or "python" or "kfreader",
"file_ext": "out" or "dat" or "hess" etc,
"function": "some …