Sam Dareska
Sam Dareska
I have the feeling that both `queue_table` and `queue_table_global` are not working. Especially `queue_table_global` does not even return a table with column names anymore.
Look at this example: ```python def get_job(structure, pressure=0, minimize=True, pr=pr): lmp = pr.create.job.Lammps(('job_name', minimize)) lmp.structure = structure if minimize: lmp.calc_minimize(pressure=pressure) lmp.run() return lmp ``` This is a very typical example,...
In the recent [issue in atomistics](https://github.com/pyiron/pyiron_atomistics/issues/944), I raised the problem that the input is not properly recovered when the job is supposed to rerun. What is supposed to happen in...
Sketch from yesterday's pyiron meeting. Two main ideas: - Make `job.input` and `job.output` universal - Create an extra step between job and HDF to make it job -> (serialised) data...
I had to spend some time with @srmnitc and @Ahmed-Aslam to understand how to make `pyiron-resources` operative. @pmrv told me in the end that I had to execute `install_dialog` from...
What was discussed in today's pyiron meeting. - Remove hamilton -> job_type - Fix CPU_time -> currently is only walltime - remove chemical composition
This issue lists Renovate updates and detected dependencies. Read the [Dependency Dashboard](https://docs.renovatebot.com/key-concepts/dashboard/) docs to learn more. ## Awaiting Schedule These updates are awaiting their schedule. Click on a checkbox to...
I'm making changes in [this PR](https://github.com/pyiron/pyiron_base/pull/952) and realized that I have to change some stuff in `pyiron_atomistics`. How can I make changes in multiple repositories without breaking anything?
There was a pyiron meeting (where @pmrv was unfortunately not present), where we talked about hashing `DataContainer`, which would allow the user to set a unique job name for each...
Let's say I have this first entry `output` in my HDF, in which nothing exists. I don't like the following inconsistencies: ```python job['output/does/not/exist'] # -> returns None job['output']['does/not/exist'] # ->...