Implementation to adjust get_supercell_size to also generate orthorhombic supercells by QuantumChemist · Pull Request #923 · materialsproject/atomate2

QuantumChemist · 2024-07-19T17:45:35Z

Summary

I'm adjusting get_supercell_size to also generate orthorhombic supercells.
This implementation is depending on materialsproject/pymatgen#3938

QuantumChemist · 2024-07-26T18:47:49Z

I don't exactly understand how I caused the TypeError: get_supercell_size() missing 1 required positional argument: 'prefer_90_degrees' and the other problems with the phonon unit tests with my changes, yet 😅

QuantumChemist · 2024-07-30T15:39:08Z

pyproject.toml

    "pydantic==2.8.2",
    "pymatgen-analysis-defects==2024.7.19",
-    "pymatgen==2024.6.10",
+    "pymatgen@git+https://github.com/materialsproject/pymatgen.git@8e392947348c75220cfb79309fe8fc9745edc580",  # has to be adjusted with new pymatgen release


I have fixed the pymatgen version to the merge that contains the changes in CubicSupercellTransformation in pymatgen.

Thanks @QuantumChemist but we can't merge until a new pymatgen version has been released and this has been updated.

Hi @utf , Ok when the new pymatgen release is out, I will also adjust it here :)

QuantumChemist · 2024-07-30T17:04:11Z

The failing AIMS unit tests have been addressed here #928

QuantumChemist · 2024-07-30T17:25:00Z

Hey @utf ! 😃

in principle this PR is ready to be reviewed and merged. The failing tests all stem from AIMS:

tests/abinit/flows/test_core.py ...                                      [  0%]
tests/abinit/jobs/test_core.py ....                                      [  2%]
tests/abinit/sets/test_base.py ...........                               [  5%]
tests/abinit/sets/test_core.py ...                                       [  6%]
tests/abinit/test_powerups.py ....                                       [  7%]
tests/aims/test_files/test_files.py .                                    [  7%]
tests/aims/test_flows/test_core.py F                                     [  8%]
tests/aims/test_flows/test_elastic.py FF                                 [  8%]
tests/aims/test_flows/test_eos.py FF                                     [  9%]
tests/aims/test_flows/test_gw_convergence.py F                           [  9%]
tests/aims/test_flows/test_phonon_workflow.py FsFs                       [ 11%]
tests/aims/test_makers/test_convergence.py F                             [ 11%]
tests/aims/test_makers/test_gw.py F                                      [ 11%]
tests/aims/test_makers/test_relax.py FF                                  [ 12%]
tests/aims/test_makers/test_socket_calc.py s                             [ 12%]
tests/aims/test_makers/test_static.py F                                  [ 12%]
tests/common/jobs/test_elastic.py ...........................            [ 21%]
tests/common/jobs/test_eos.py ...                                        [ 22%]
tests/common/jobs/test_phonon.py ...                                     [ 22%]
tests/common/schemas/test_cclib.py ..                                    [ 23%]
tests/common/schemas/test_defect.py ...                                  [ 24%]
tests/common/schemas/test_elastic.py .....                               [ 25%]
tests/common/schemas/test_phonons.py ....                                [ 27%]
tests/common/test_files.py ..                                            [ 27%]
tests/common/test_jobs.py ..s                                            [ 28%]
tests/common/test_settings.py .                                          [ 29%]
tests/cp2k/jobs/test_core.py ...                                         [ 29%]
tests/cp2k/sets/test_base.py ..                                          [ 30%]
tests/cp2k/sets/test_core.py .                                           [ 30%]
tests/cp2k/test_drones.py .                                              [ 31%]
tests/cp2k/test_files.py ..                                              [ 31%]
tests/cp2k/test_powerups.py .....                                        [ 33%]
tests/forcefields/flows/test_elastic.py .                                [ 33%]
tests/forcefields/flows/test_eos.py ...                                  [ 34%]
tests/forcefields/flows/test_phonon.py .                                 [ 34%]
tests/forcefields/test_jobs.py ...........................               [ 43%]
tests/forcefields/test_md.py ...........                                 [ 46%]
tests/forcefields/test_utils.py ..........                               [ 49%]
tests/qchem/jobs/test_core.py ...                                        [ 50%]
tests/qchem/sets/test_core.py ..............................             [ 59%]
tests/qchem/test_drones.py ..                                            [ 60%]
tests/qchem/test_files.py ...                                            [ 61%]
tests/qchem/test_run.py ..                                               [ 61%]
tests/qchem/test_sets.py ......                                          [ 63%]
tests/vasp/flows/test_core.py .........                                  [ 66%]
tests/vasp/flows/test_defect.py ....                                     [ 67%]
tests/vasp/flows/test_elastic.py ...                                     [ 68%]
tests/vasp/flows/test_electrode.py .                                     [ 68%]
tests/vasp/flows/test_elph.py .                                          [ 69%]
tests/vasp/flows/test_eos.py ...                                         [ 70%]
tests/vasp/flows/test_magnetism.py .                                     [ 70%]
tests/vasp/flows/test_matpes.py .                                        [ 70%]
tests/vasp/flows/test_md.py ..                                           [ 71%]
tests/vasp/flows/test_mp.py ...........                                  [ 74%]
tests/vasp/flows/test_phonons.py .................                       [ 79%]
tests/vasp/jobs/test_core.py ......                                      [ 81%]
tests/vasp/jobs/test_eos.py ..                                           [ 82%]
tests/vasp/jobs/test_matpes.py ....                                      [ 83%]
tests/vasp/jobs/test_md.py .                                             [ 83%]
tests/vasp/jobs/test_mp.py .....                                         [ 85%]
tests/vasp/lobster/flows/test_lobster.py ....                            [ 86%]
tests/vasp/lobster/schemas/test_lobster.py ...                           [ 87%]
tests/vasp/schemas/test_defect.py .                                      [ 87%]
tests/vasp/sets/test_matpes.py ..                                        [ 88%]
tests/vasp/sets/test_mp.py ....                                          [ 89%]
tests/vasp/test_drones.py .                                              [ 89%]
tests/vasp/test_files.py .......                                         [ 92%]
tests/vasp/test_powerups.py ........                                     [ 94%]
tests/vasp/test_run.py .                                                 [ 94%]
tests/vasp/test_sets.py .................                                [100%]

Thank you a lot!

QuantumChemist · 2024-08-09T14:03:44Z

Hey @utf , I updated the pymatgen version as they released a new version. The failing unit tests still stem from aims. Thank you 😃

QuantumChemist · 2024-08-12T09:23:07Z

I also saw that the pymatgen version gets updated anyway :) #953

…mChemist/atomate2 into adjust_get_supercell_size

QuantumChemist · 2024-08-23T10:42:01Z

Hey @utf , I just wanted to ask you if my PR is now ok to be merged? Thank you 😃

JaGeo · 2024-08-23T20:37:19Z

src/atomate2/common/jobs/phonons.py

        transformation = CubicSupercellTransformation(
-            **common_kwds, max_atoms=kwargs.get("max_atoms"), force_90_degrees=False
+            **common_kwds,
+            max_atoms=kwargs.get("max_atoms"),


why is this not part of theother dict?

It was like this in the original implementation, so I left it like that.

If you would like me to, I could move it to common_kwds as I don't think it will cause any backwards incompatibility issues and I would find it more systematic to have all kwargs in common_kwds.

Sounds good

I forgot to push those changes, I notice now, but it doesn't affect the functionalities.

I finally thought of pushing this change 😅

…/atomate2 into adjust_get_supercell_size

JaGeo · 2024-09-24T14:30:02Z

@QuantumChemist Thanks! I am happy to merge if the tests pass 😀

orionarcher · 2024-09-26T13:55:50Z

As @janosh said, openff-toolkit isn't on PyPI which would explain the original error. openff.toolkit shouldn't need to be installed to use any code outside the openff module and openmm.generate (though certainly possible I made a mistake). A little more context for the error would be helpful!

QuantumChemist · 2024-09-26T14:05:58Z

As @janosh said, openff-toolkit isn't on PyPI which would explain the original error. openff.toolkit shouldn't need to be installed to use any code outside the openff module and openmm.generate (though certainly possible I made a mistake). A little more context for the error would be helpful!

oh, I see. The issue came up because I tried pytest test/* to see which unit tests are currently failing. Then I will simply exclude the openff tests. Thank you!

QuantumChemist · 2024-09-26T14:06:54Z

Presumably this should not need to be installed to use the rest of the code?

yes, i think the intent is to only raise an ImportError for openff.toolkit if a user tries to create any of the OpenMM makers. @QuantumChemist can you post the full stack trace?

the reason it's not in pyproject.toml is because the package is not on PyPI (only installable with conda/mamba)

installing with conda somehow messed up my conda env. I will simply exclude thes openff tests. Thank you 😃

QuantumChemist · 2024-09-26T14:11:12Z

Presumably this should not need to be installed to use the rest of the code?

yes, i think the intent is to only raise an ImportError for openff.toolkit if a user tries to create any of the OpenMM makers. @QuantumChemist can you post the full stack trace?

the reason it's not in pyproject.toml is because the package is not on PyPI (only installable with conda/mamba)

ah and I forgot to post the whole error message:

ImportError while loading conftest '/home/certural/git/chris/atomate2/tests/openff_md/conftest.py'.
tests/openff_md/conftest.py:2: in <module>
    import openff.toolkit as tk
E   ModuleNotFoundError: No module named 'openff'

so this happens when running all unit tests at once.

janosh · 2024-09-26T14:32:48Z

it's probably best to pass the file/directory path to only the tests you currently care about to pytest and leave running the complete test suite to CI. that said, @orionarcher will submit a PR to sprinkle in some pytest.importorskip("openmm") in the OpenMM test modules to avoid future issues.

a bunch of the FF tests also fail unless you have all the FF packages installed. so the test suite is not currently designed to be out-of-the-box runnable by contributors who only care about part of the code and don't have all optional deps installed

JaGeo · 2024-09-26T14:37:21Z

@janosh is the issue with the defects part also still existing? I usually had to install the defects add-on for the tests.

janosh · 2024-09-26T14:41:09Z

i'm not sure, haven't run the complete test suite locally in forever 😅

QuantumChemist · 2024-09-26T14:41:52Z

it's probably best to pass the file/directory path to only the tests you currently care about to pytest and leave running the complete test suite to CI. that said, @orionarcher will submit a PR to sprinkle in some pytest.importorskip("openmm") in the OpenMM test modules to avoid future issues.

a bunch of the FF tests also fail unless you have all the FF packages installed. so the test suite is not currently designed to be out-of-the-box runnable by contributors who only care about part of the code and don't have all optional deps installed

I usually do but I also run an extra pytest test/* because, I don't know in what submodules the code I changed is called. As you said, I will then let that be handled by the CI :)

QuantumChemist · 2024-09-26T14:51:56Z

@utf could you please resolve the merge conflicts? I can't do it, it seems. The relevant unit tests are passing locally for me.

orionarcher · 2024-09-26T15:39:06Z

@QuantumChemist to resolve the merge conflict you can:

update your local main branch
merge main into your local adjust_get_supercell_size
push the merge commit to the remote adjust_get_supercell_size (this branch)

That should do it!

QuantumChemist · 2024-09-26T15:41:11Z

@QuantumChemist to resolve the merge conflict you can:

1. update your local main branch

2. merge main into your local adjust_get_supercell_size

3. push the merge commit to the remote adjust_get_supercell_size (this branch)

That should do it!

Right, I'm so used to do this on the GitHub website that I didn't think of this possibility! Thank you 😄

…size

QuantumChemist · 2024-09-26T16:50:53Z

Regarding the failing unit tests:
cp2k fails because self.data.get("total_energy") yields three energies [-193.39152045030943, -193.39152037984607, -193.39152037984607], from which the first one corresponds to the last total energy entry in the given test file.

For the failing aims and lobster tests I have no idea 😅

QuantumChemist · 2024-09-30T10:12:59Z

I don't understand what is going on with the unit tests... I will try with a fresh MP/atomate2/main branch and open another PR.

JaGeo · 2024-09-30T10:14:41Z

@QuantumChemist there are a few problems currently. @janosh was working on some of them already.

QuantumChemist · 2024-09-30T10:20:05Z

@QuantumChemist there are a few problems currently. @janosh was working on some of them already.

ah, I see. I was just wondering why the unit tests don't fail for the MP repo or other PRs. I thought I caused it. Then I will just wait :) Thank you!

janosh · 2024-09-30T10:23:32Z

matgl is brittle as hell. had to skip 2 tests in #990. once that merges, CI should be stable

QuantumChemist · 2024-09-30T11:07:16Z

matgl is brittle as hell. had to skip 2 tests in #990. once that merges, CI should be stable

Ok, great! :D Thank you a lot!

QuantumChemist · 2024-10-03T21:40:53Z

Thank you for merging this! :)

…mbic supercells (materialsproject#923) * starting with implementation to adjust get_supercell_size * adding orthorhombic supercells * add unit test * fixed the reason for the failing unit tests * adjust pymatgen version * adjust pymatgen version * fix linting * fix missing max_length in unit test * adjusted pymatgen version * add step_size to common_kwds * put max_atoms to common_kwds * adjustments to make unit tests pass * fixing ase unit test * Update test_jobs.py --------- Co-authored-by: J. George <[email protected]>

QuantumChemist added 3 commits July 19, 2024 19:42

starting with implementation to adjust get_supercell_size

3deb9d2

adding orthorhombic supercells

a528d79

add unit test

548c134

QuantumChemist marked this pull request as ready for review July 26, 2024 18:16

Merge branch 'main' into adjust_get_supercell_size

5612c2c

QuantumChemist changed the title ~~[WIP] Implementation to adjust get_supercell_size to also generate orthorhombic supercells~~ Implementation to adjust get_supercell_size to also generate orthorhombic supercells Jul 26, 2024

QuantumChemist and others added 5 commits July 30, 2024 16:09

fixed the reason for the failing unit tests

4aee0fb

Merge branch 'main' into adjust_get_supercell_size

2932df2

adjust pymatgen version

de887d2

adjust pymatgen version

21161de

fix linting

25968f4

QuantumChemist commented Jul 30, 2024

View reviewed changes

fix missing max_length in unit test

c979b1a

QuantumChemist and others added 2 commits August 9, 2024 14:26

adjusted pymatgen version

f7b3741

Merge branch 'main' into adjust_get_supercell_size

5903241

QuantumChemist and others added 3 commits August 13, 2024 14:58

add step_size to common_kwds

d5567b8

Merge branch 'adjust_get_supercell_size' of https://github.com/Quantu…

e79f32f

…mChemist/atomate2 into adjust_get_supercell_size

Merge branch 'materialsproject:main' into adjust_get_supercell_size

5afb212

JaGeo reviewed Aug 23, 2024

View reviewed changes

JaGeo and others added 4 commits September 7, 2024 18:37

Merge branch 'main' into adjust_get_supercell_size

b8392fe

put max_atoms to common_kwds

12198dd

Merge branch 'adjust_get_supercell_size' of github.com:QuantumChemist…

aa38a22

…/atomate2 into adjust_get_supercell_size

Merge branch 'materialsproject:main' into adjust_get_supercell_size

85274ec

QuantumChemist added 2 commits September 26, 2024 17:45

Merge remote-tracking branch 'origin/main' into adjust_get_supercell_…

ccd392c

…size

fixing ase unit test

9fbeabe

orionarcher mentioned this pull request Sep 26, 2024

Excise openff dependency from OpenMM testing #993

Merged

Merge branch 'materialsproject:main' into adjust_get_supercell_size

ed46087

Merge branch 'main' into adjust_get_supercell_size

5320236

JaGeo mentioned this pull request Oct 3, 2024

Bump lobsterpy from 0.4.5 to 0.4.9 #1001

Merged

JaGeo added 2 commits October 3, 2024 19:49

Merge branch 'main' into adjust_get_supercell_size

0c2a9ac

Update test_jobs.py

3397a2b

JaGeo enabled auto-merge (squash) October 3, 2024 17:55

JaGeo merged commit 4944aed into materialsproject:main Oct 3, 2024

utf added the enhancement Improvements to existing features label Nov 12, 2024

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