signac-flow

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New directives syntax

1

## Description This PR removes and changes the supported directive names in favor of a more generic structure which has less ambiguous setting and more closely allows for modern scheduler...

b-butler

Support submitting to multiple partitions

1

### Feature description I would like to submit operations so that the partition flag in SLURM looks like ``` #SBATCH --partition=gpu,gpu_mig40 ``` Currently, specifying multiple partitions on the command line...

cbkerr

Provide helpful error message when double-initializing MPI.

1

### Feature description Check whether MPI is initialized when `run` is about to fork and launch a MPI process. ### Proposed solution ```python import hoomd import ctypes import platform system...

joaander

Submit with --ignore-conditions not reflected in output job script

2

### Description `python project.py submit --ignore-conditions all --pretend` output does not include the `--ignore-conditions all` flag in the output job script. ### To reproduce ``` #!/bin/bash #SBATCH --job-name=job name #SBATCH...

rayasare

Refactor directives.

13

### Feature description * Refactor the job directives for logical consistency, to use standard terms, and to better support modern batch schedulers. * Complete the ongoing refactor of the job...

joaander

Incorrect SLURM scripts produced with `omp_num_threads>1`.

5

### Description flow incorrectly computes `np = nranks * omp_num_threads` and then sets `--ntasks=np` in the SLURM submission script. ### To reproduce ``` $ flow test-workflow -g 4 -c 128...

joaander

`auto` partition.

5

### Feature description I would find it more convenient to use flow if the partition were automatically selected based on the job resource request. Many clusters have separate CPU and...

joaander

Template Multinode GPU Error

1

### Description For the GreatLakes (and potentially others) template. Multi-node GPU submissions incorrectly set the `--ntasks-per-node` to be the total number of tasks disregarding individual node size. ## To Reproduce...

b-butler

Feature: Add LogOperations to execution hooks

3

Add builtin logging for execution hooks. ## Description Add `LogOperations` and tests for `LogOperations` to execution hooks. ## Motivation and Context Provides built in logging hooks for users. Partially addresses...

klywang

from flow import FlowProject error

1

### Description from flow import with_job Traceback (most recent call last): File "", line 1, in ImportError: cannot import name 'with_job' from 'flow' ### To reproduce from flow import FlowProject...

zhangyemayapro