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If the rules are:
* order of atoms in topology schema is absolute and may not be reshuffled and
* lists are inherently ordered
then array fields like "masses" are fine b/c atoms are in order.…
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[from TODO file]
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With types like the `bitset_type` it might be a really useful feature to use them in normal IO (`read` and `write` data transfer). The `bitset_type` for example implements a `write_bitset` interface, …
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This is a short summary on how to get started with PSI4 and Apple Silicon
---
Overview:
- Python/Package management options:
- osx-arm64 conda-forge environment: https://github.com/conda-for…
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QCSchema lags behind what's actually implemented AND DOCUMENTED in QCElemental. The QCSchema docs are where people look for info, so this creates a misleading impression about what QCSchema is/does in…
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The GB computation works fine but for the PB it is stuck at 0 frames and prints the following note in the console:
> Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG …
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Hello Guy, ive been doing lot of expetimentation lately on parsers, grammar and graph theory, and started to dig the relationship between graph theory and computation theory.
Deep down, all those a…
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**Submitting author:** @josh146 (Joshua Izaac)
**Repository:** https://github.com/PennyLaneAI/catalyst
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v0.7.0
**Editor:** @d…
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a. Tari UE- Acte necesare
-Taxe
-Demersuri
b. Tari Non UE- Acte necesare
-Taxe
-Demersuri
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On v0.1.25 on OSX, I get the following error when computing gradients from the following jit-compiled function.
```python
import numpy as onp
import jax.numpy as np
from jax import grad, jit
…