Bump pyiron-workflow from 0.13.3 to 0.14.0

[dependabot]

Bumps pyiron-workflow from 0.13.3 to 0.14.0.

Release notes

Sourced from pyiron-workflow's releases.

pyiron_workflow-0.14.0

What's Changed

• Bump graphviz from 0.20.3 to 0.21 by @​dependabot[bot] in pyiron/pyiron_workflow#664
• Remove for sugar by @​liamhuber in pyiron/pyiron_workflow#671
• "Move", don't "copy" connections by @​liamhuber in pyiron/pyiron_workflow#672
• Restrict input data to have at most one connection by @​liamhuber in pyiron/pyiron_workflow#673
• Bump executorlib to 1.5.0 by @​liamhuber in pyiron/pyiron_workflow#675
• Raise a readiness error by @​liamhuber in pyiron/pyiron_workflow#677
• Route pushes through parent by @​liamhuber in pyiron/pyiron_workflow#683
• Break apart running the data tree by @​liamhuber in pyiron/pyiron_workflow#684
• Bump typeguard from 4.4.3 to 4.4.4 by @​dependabot[bot] in pyiron/pyiron_workflow#685
• Drop python 3.10 by @​liamhuber in pyiron/pyiron_workflow#687
• Bagofholding storage back end by @​liamhuber in pyiron/pyiron_workflow#686
• Bump pyiron/actions by @​liamhuber in pyiron/pyiron_workflow#688
• Remove Lexical.parent_type by @​liamhuber in pyiron/pyiron_workflow#689
• Use precommit locally by @​liamhuber in pyiron/pyiron_workflow#690
• Bump pyiron/actions version by @​liamhuber in pyiron/pyiron_workflow#694
• Bump executorlib from 1.5.0 to 1.5.1 by @​dependabot[bot] in pyiron/pyiron_workflow#692
• Let Lexical objects clean their associated path by @​liamhuber in pyiron/pyiron_workflow#695
• Bump pandas from 2.3.0 to 2.3.1 by @​dependabot[bot] in pyiron/pyiron_workflow#698
• Bump bagofholding from 0.1.0 to 0.1.2 by @​dependabot[bot] in pyiron/pyiron_workflow#697
• Bump executorlib from 1.5.1 to 1.5.2 by @​dependabot[bot] in pyiron/pyiron_workflow#696
• Compute composite cache usage by @​liamhuber in pyiron/pyiron_workflow#701
• Easily run workflows in the background by @​liamhuber in pyiron/pyiron_workflow#702
• Wrap executorlib executors by @​liamhuber in pyiron/pyiron_workflow#678
• Prevent parent/detatched path conflict by @​liamhuber in pyiron/pyiron_workflow#711
• Remove external tools from creator by @​liamhuber in pyiron/pyiron_workflow#712
• No running cache hit by @​liamhuber in pyiron/pyiron_workflow#714
• Let threadpools be by @​liamhuber in pyiron/pyiron_workflow#716
• Add a flag to rerun by @​liamhuber in pyiron/pyiron_workflow#717
• Extend APIs with executor stuff by @​liamhuber in pyiron/pyiron_workflow#718
• Update readme by @​liamhuber in pyiron/pyiron_workflow#719
• Purge old serialization approach by @​liamhuber in pyiron/pyiron_workflow#720
• Disallow loading into running nodes by @​liamhuber in pyiron/pyiron_workflow#721
• Better rerun by @​liamhuber in pyiron/pyiron_workflow#723
• Safer input update by @​liamhuber in pyiron/pyiron_workflow#724
• Only run the slurm jobs on PRs by @​liamhuber in pyiron/pyiron_workflow#725

Full Changelog: pyiron/pyiron_workflow@pyiron_workflow-0.13.3...pyiron_workflow-0.14.0

Commits

• 9592209 Only run the slurm jobs on PRs (#725)
• b039a3c Safer input update (#724)
• 175ac09 Better rerun (#723)
• ce220dd Disallow loading into running nodes (#721)
• 3fa161f Purge old serialization approach (#720)
• 648a057 Update readme (#719)
• d9e710b Extend APIs with executor stuff (#718)
• 7ccdabd Add a flag to rerun (#717)
• e0e1510 Let threadpools be (#716)
• 309c68f No running cache hit (#714)
• Additional commits viewable in compare view

Dependabot will resolve any conflicts with this PR as long as you don't alter it yourself. You can also trigger a rebase manually by commenting @dependabot rebase.

---

Dependabot commands and options

You can trigger Dependabot actions by commenting on this PR:

• @dependabot rebase will rebase this PR
• @dependabot recreate will recreate this PR, overwriting any edits that have been made to it
• @dependabot merge will merge this PR after your CI passes on it
• @dependabot squash and merge will squash and merge this PR after your CI passes on it
• @dependabot cancel merge will cancel a previously requested merge and block automerging
• @dependabot reopen will reopen this PR if it is closed
• @dependabot close will close this PR and stop Dependabot recreating it. You can achieve the same result by closing it manually
• @dependabot show <dependency name> ignore conditions will show all of the ignore conditions of the specified dependency
• @dependabot ignore this major version will close this PR and stop Dependabot creating any more for this major version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this minor version will close this PR and stop Dependabot creating any more for this minor version (unless you reopen the PR or upgrade to it yourself)
• @dependabot ignore this dependency will close this PR and stop Dependabot creating any more for this dependency (unless you reopen the PR or upgrade to it yourself)

[niklassiemer]

@dependabot rebase

[niklassiemer]

@dependabot recreate

[niklassiemer]

error    libmamba Could not solve for environment specs
      The following packages are incompatible
      ├─ lammps =2023.8.2 *openmpi* is installable with the potential options
      │  ├─ lammps 2023.08.02 would require
      │  │  └─ openmpi [>=4.1.5,<5.0a0 *|>=4.1.6,<5.0a0 *], which requires
      │  │     └─ mpi ==1.0 openmpi, which can be installed;
      │  ├─ lammps 2023.08.02 would require
      │  │  └─ mlip =* mpi_openmpi_*, which can be installed;
      │  └─ lammps 2023.08.02 would require
      │     └─ __cuda =* *, which is missing on the system;
      ├─ mlip =2.0 * is not installable because there are no viable options
      │  ├─ mlip 2.0 would require
      │  │  └─ openmpi >=4.1.6,<5.0a0 *, which can be installed (as previously explained);
      │  └─ mlip 2.0 would require
      │     └─ mpich >=4.1.2,<5.0a0 * but there are no viable options
      │        ├─ mpich [3.4.3|4.0.1|...|4.2.2] would require
      │        │  └─ mpi ==1.0 mpich, which conflicts with any installable versions previously reported;
      │        └─ mpich [4.2.3|4.3.0|4.3.1] would require
      │           └─ mpi =1.0 mpich, which conflicts with any installable versions previously reported;
      ├─ pyiron_potentialfit =0.3.11 * is installable and it requires
      │  └─ pyiron_snippets >=0.1.1,<=0.1.4 *, which can be installed;
      └─ pyiron_workflow =0.14.0 * is not installable because it requires
         └─ bagofholding >=0.1.0,<=0.1.2 * but there are no viable options
            ├─ bagofholding [0.1.0|0.1.2] would require
            │  └─ mpi4py [>=4.0.1,<4.1.0 *|>=4.0.1,<4.2.0 *] but there are no viable options
            │     ├─ mpi4py 4.0.1 would require
            │     │  └─ openmpi >=5.0.5,<6.0a0 *, which conflicts with any installable versions previously reported;
            │     ├─ mpi4py [4.0.1|4.0.2|4.0.3] would require
            │     │  └─ openmpi >=5.0.6,<6.0a0 *, which conflicts with any installable versions previously reported;
            │     ├─ mpi4py [4.0.1|4.0.2|4.0.3|4.1.0] would require
            │     │  └─ impi_rt [>=2021.13.1,<2021.13.2.0a0 *|>=2021.14.0,<2021.14.1.0a0 *|>=2021.14.1,<2021.14.2.0a0 *|>=2021.15.0,<2021.15.1.0a0 *], which requires
            │     │     └─ mpi ==1.0 impi, which conflicts with any installable versions previously reported;
            │     ├─ mpi4py [4.0.1|4.0.2|4.0.3|4.1.0] would require
            │     │  └─ mpich [>=3.4.3,<5.0a0 *|>=4.2.3,<5.0a0 *|>=4.3.0,<5.0a0 *|>=4.3.1,<5.0a0 *], which cannot be installed (as previously explained);
            │     ├─ mpi4py 4.0.3 would require
            │     │  └─ openmpi >=5.0.7,<6.0a0 *, which conflicts with any installable versions previously reported;
            │     └─ mpi4py 4.1.0 would require
            │        └─ openmpi >=5.0.8,<6.0a0 *, which conflicts with any installable versions previously reported;
            └─ bagofholding 0.1.1 would require
               └─ pyiron_snippets ==0.2.0 *, which conflicts with any installable versions previously reported.

@liamhuber I am confused by the mpi4py on bagofholding - I did not see this in the bagofholding package?!
https://github.com/conda-forge/bagofholding-feedstock/blob/c07e3ba4788ff244db41b5e4a2b90b7ef6bb9488/recipe/meta.yaml#L33

[liamhuber]

I am confused by the mpi4py on bagofholding - I did not see this in the bagofholding package?!

It's in the requirements and env file at least since v0.1.0, so it is correct that it appears in the feedstock.

You're correct that it does not explicitly appear in the tests. I added it here in this commit because otherwise I couldn't get h5py to play nicely on python 3.13 (cf. the second point in "building h5py".

Otherwise, mpi4py is supposed to be an optional dependency for h5py and we have no need to add the dependency here. I'll go open a PR in bagofholding removing it from the dependencies and bumping h5py to the latest (if needed) and see if it's all playing nicely yet.

[liamhuber]

and bumping h5py to the latest

No, the dependencies on HEAD are already the latest versions of both mpi4py and h5py.

Reading the error log more carefully, I see it's actually our lower bound of mpi4py that is conflicting with Lammps by requiring openmpi > 5. I'll go make a separate PR dropping the lower bound to see if that passes the tests.

[liamhuber]

@niklassiemer, it looks safe to just drop it: pyiron/bagofholding#75. I've merged that and removed the dependency from HEAD.

We could release a new bagofholding version, but I guess what you want to do is go back to an existing version (0.1.2?) and add a new build in the conda forge feedstock that targets that version and retroactively drops the mpi4py dependence. I'm not confident I'm holding all the dependencies correctly in my head and have some concern such an action might break things, but I think it's possible and the minimal action that resolves your current problem.

[niklassiemer]

@dependabot recreate

[niklassiemer]

https://github.com/dependabot recreate

[dependabot]

A newer version of pyiron-workflow exists, but since this PR has been edited by someone other than Dependabot I haven't updated it. You'll get a PR for the updated version as normal once this PR is merged.

[niklassiemer]

@dependabot recreate

[dependabot]

Superseded by #605.