Raphaël Robidas

Added an alternative way to generate first-order multiplets with better scaling

3

The current method of generating multiplets (splitting multiple times into doublets) scales exponentially with the multiplicity. An alternative way to generate multiplets was implemented using binomial coefficients. It's faster for...

There cannot be multiple cluster accesses with the same address and the same owner

4

**Describe the bug** A user is able to create multiple cluster accesses with the same address (e.g., with different accounts on the cluster). However, this causes issues when trying to...

Add download options to the project folders

16

**Is your improvement related to a problem? Please describe.** Currently, ensembles can be "flagged" to specify that they are important. Flagged ensemble will end up in the folders of the...

Missing information on the ensemble page of queued/running/failed calculations

8

**Is your improvement related to a problem? Please describe.** The page of an ensemble created by a failed calculation does not show any useful information:  This is also the...

Adding basic input file previews when launching a calculation

21

**Is your feature request related to a problem? Please describe.** Sometimes, the input files produced are different from the expected results. To verify that they are correct, one must launch...

Improved the documentation regarding scheduler plugins (fixes #8719)

2

Closes #8719 - [ ] Tests passed (not all tests pass on the upstream HEAD) - [x] Passes `pre-commit run --all-files`

Outdated and/or unclear documentation about SchedulerPlugin

2

**Describe the issue**: [The current documentation regarding SchedulerPlugin with full task state access](https://distributed.dask.org/en/stable/plugins.html#accessing-full-task-state) gives the following code as example: ```python from distributed.diagnostics.plugin import SchedulerPlugin class MyPlugin(SchedulerPlugin): def __init__(self, scheduler): self.scheduler...

Worker profile limited to a short timespan

3

**Describe the issue**: The worker profile has a limited span and older data seems to be lost. For example, with the minimal example below, the total CPU time is 24...

Variable corruption when a dictionary is used in subfunction

3

**Describe the bug** While running the following code: ```python import numpy as np import dace def sub_fn(x) -> dace.float32[3]: STATIC_DATA = { 1: 1.06, 2: 0.98, 3: 99.7, } stuff...

Mismatched elements with COS calculations involving large structures and frozen atoms

2

**Describe the bug** I have been getting this error after the internal coordinates of some large systems are rebuilt. Many atoms are frozen and this seems to be part of...