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As I am a hybrid Python and C++ developer (primarily), I was thinking about bringing ``autodiff`` into Python, and I started playing with ``pybind11`` to write a wrapper, but that wasn't very successf…
ibell updated
5 years ago
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Sometimes it is hard to know what FESTIM is doing and when it's failing.
We have _some_ print statements here and there but a lot is lost in between.
We would need a more robust way of logging w…
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When trying to find the equilibria of the following system, I get "root finding failed" and "too much of at least one component" warnings.
```python
eqsys = EqSystem.from_string("""
CO2 + H2O…
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### Bug description
References seem to be very awkwardly formatted in dashboards:
![image](https://github.com/user-attachments/assets/cd6c7d02-0755-4f89-bfe7-b5a0c36c6fa2)
### Steps to reproduc…
e-miz updated
2 months ago
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A common task for DeepChem users is to design a molecule that satisfies a number of different objectives. For example, a user might want to design a molecule that is within a given solubility range, b…
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With the competition (#1) concluded and the winners announced (#18), they have been tasked with coming up with suggestions for new active compounds by using their developed models. These suggestions w…
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I have defined a CustomNonbondedForce to calculate the non-bonding force between LIPF6 and EMC, but the original non-bonding force in the system needs to be deleted. I use nbforce.addException(i,j,0.0…
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I was recently able to get access to a temporary license for MedChemica’s [MC Pairs software](https://www.medchemica.com/products/). In a nutshell, this software mines the literature for matched pairs…
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I'm late to this discussion, but I'm a strong supporter of the topic and the project, and I have a couple of comments on Section 7.4.
I think that the section is a little "thin". Although the den…