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conflict in compatible ASE version? #291
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They keep on changing the way DFT calculators get initialized. I was pretty sure it was working with all the different ways Espresso was initialized. How exactly did you install ASE when it wasn't working? The version number isn't sufficient, because they keep making changes without changing the version number, at least in the gitlab version. |
The way I installed ASE when it didn't work was : |
Thanks. Let me see if I can reproduce the problem. I assume you're also using the latest version of |
Yes, I'm also using the latest version of |
I just tried with the latest ASE master branch (and the latest
after setting the environment variable |
This might be best put in the docs, or getting the ASE devs to finally make a release (3.22 was released in 2021) because if you install according to the |
I'm confused - that git command above did work, or didn't? It looks like the command that should give the latest, which should work. |
@stenczelt As a person who ran into this, where do you think it should be documented so it's most likely to be noticed? |
Top level |
Sorry for belated reply. |
If you have the latest wfl and ASE (github master HEAD) on both local and remote machines, then it should definitely work. |
I also thought it should work with the older version, actually, so I'll also check why it's not. |
@jungsdao I just ran the wfl (the latest github version of wfl) pytests with the pip version of ASE (3.22.1), and it passed, and also with the latest gitlab master HEAD (3.23.0b1), and it also passed. I'm not sure why it's not working for you. Is it possible that the |
I have checked again after updating both ASE and wfl to the latest version but I'm having the same error. When I change |
I'm not sure what's going on, but I don't see any way for the remote behavior to be different from the local behavior if they're running the same versions of wfl and ase. I guess I'll test it explicitly here. Can you find the directory where the submitted job ran and grab all the output and error files and upload them here? I'm hoping there's more info on where exactly it's having a problem. I wonder if something is messed up with the PYTHONPATH for the remote job, and it's not loading the wfl version you intend it to. |
These are the related files in the submitted job directory. I'm not quite sure what's the source of error. It seems correctly launching intended version of wfl. |
Thanks. I might need to give you a version that can produce better error information. I'll investigate some things here first. |
I just added a test that runs a remote Espresso job, and it runs fine (#294). I'll look a bit more, but I think there has to be some sort of version issue with you remote jobs. It's pretty easy for the remote job to end up with different paths, PYTHONPATH, etc. Can you describe your setup in more detail? Is it really a remote job, or is it just a queued job and the main workflow running on the login node of the HPC? Can you post the workflow script (or, ideally, a simpler script that shows the same problem) here? |
If you can install |
A notice in the top level ReadMe is a good idea, I've actually looked at the documentation this time, so maybe a paragraph or one more code block in the Installation section would be useful: |
@stenczelt please take a look at the changes in #294 . I'm not sure there's an easy way to see the formatted docs (the README you can see by switching to that branch), but you can look at the |
@jungsdao Have you had a chance to test the |
I have tried with
|
How are you passing the pw.x command to the calculator constructor? And can you confirm that you can manually create an [edited] the ASE |
@jungsdao If you can answer the questions in my previous post, we can hopefully fix this. I suspect a conflict between the different ways of passing the executable to Espresso. |
I used to pass pw.x command via environ variable in slurm submission script. When I tried to execute ASE espresso outside of wfl, I got following error complaining profile
Like you have explained it should definitely have to do with new profile argument required by new ASE espresso. |
OK. You should be able to get it to work by passing a new argument to the I'll also think about how to get it to work best with both the old and new syntax, if possible, but I think passing a command via the env var is more or less deprecated. |
Just confirmed that adding |
OK - I'll see what I can do to make things internally consistent, and then merge the PR |
I think I have a solution that will at least give clearer error messages. I'll merge as soon as I push and tests pass. |
closed by #294 |
I think following part of
generate/optimize.py
requires the latest version of ASE '3.23.0b1'6 from ase.filters import FrechetCellFilter
But wfl seems to conflict with
espresso.py
in ASE '3.23.0b1' showing following error. Because of this, I had to downgrade onlyespresso.py
to make it work. (copied from ASE 3.22.1)I'm not totally sure this is related with ASE version though but downgrading didn't cause the error.
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