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Hitting this issue in CI:
```
FAILED openmmtools/tests/test_testsystems.py::test_properties_all_testsystems - TypeError: Could not parse Amber ASCII restart file /home/runner/micromamba/envs/openm…
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C++20 and C++23 have standardised [std::format](https://en.cppreference.com/w/cpp/utility/format) and [std::print](https://en.cppreference.com/w/cpp/io/print), making formatting and printing quite pyt…
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Correct me if I am wrong, but it seems to me that you overloaded `*` with matrix multiplication.
This is very contra-intuitive from a python point of view. I think it should be depreciated and a `dot…
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@JockeTF @M0r13n
How to solve this in the most pythonic way?
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It is recommended that projects migrate from `scikit-build` to `scikit-build-core` when possible. Most development is focused there and it is a very CMake friendly and pythonic build system. For now I…
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Dear all,
I'm running into a problem trying to recreate the generation of random structures as shown in Fig. 19 in the User's Manual (v1.0).
Here's the input file `fig19.in` (copied from Fig. 1…
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I got this error:
Traceback (most recent call last):
File "example_script.py", line 99, in
main.neutralize_system(
File "/home/cbes/users/hiro/pythonic_martini/pythonic_martini/main.py"…
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Python invokes are currently internally blocking (and thus serialised) in many cases, even though they return `Awaitable`s. This is a holdover from when the SDK was first written before `async` suppor…
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Right now, in rinja a condition is considered to match if it evaluates to `true` or a reference to `true`. That's a sensible and kinda obvious implementation.
In Jinja, Handlebars, etc. the pythonic…
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The pythran documentation suggests that XSIMD is only activated when `-DUSE_XSIMD` is set, and so pythran should be functional on any platform, including the many architectures unsupported by XSIMD.
…