repair CI

[loriab]

Description

Fix CI by updating conda provider. Also, the most recent MACE breaks the harness, so downgrade it for now.

Changelog description

Status

• Code base linted
• Ready to go

[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 80.48%. Comparing base (76e8b2a) to head (d2a0ec7).

Additional details and impacted files

[loriab]

@jthorton

FYI, pymace has been upgrading, and current qcng harness gets the error below involving pytorch. I've pinned the CI to an older patch version for now.

        result = qcng.compute(atomic_input, "mace")
>       assert result.success
E       assert False
E        +  where False = FailedOperation(error=ComputeError(error_type='unknown_error', error_message='QCEngine Execution Error:\nTraceback (most recent call last):\n  File "/home/runner/work/QCEngine/QCEngine/qcengine/util.py", line 117, in compute_wrapper\n    yield metadata\n  File "/home/runner/work/QCEngine/QCEngine/qcengine/compute.py", line 108, in compute\n    output_data = executor.compute(input_data, config)\n  File "/home/runner/work/QCEngine/QCEngine/qcengine/programs/mace.py", line 95, in compute\n    model, r_max, atomic_numbers = self.load_model(name=method)\n  File "/home/runner/work/QCEngine/QCEngine/qcengine/programs/mace.py", line 70, in load_model\n    comp_mod = jit.compile(model)\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/e3nn/util/jit.py", line 99, in compile\n    compile(\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/e3nn/util/jit.py", line 99, in compile\n    compile(\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/e3nn/util/jit.py", line 99, in compile\n    compile(\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/e3nn/util/jit.py", line 111, in compile\n    mod = torch.jit.script(mod, **script_options)\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/torch/jit/_script.py", line 1429, in script\n    ret = _script_impl(\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/torch/jit/_script.py", line 1147, in _script_impl\n    return torch.jit._recursive.create_script_module(\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/torch/jit/_recursive.py", line 557, in create_script_module\n    return create_script_module_impl(nn_module, concrete_type, stubs_fn)\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/torch/jit/_recursive.py", line 634, in create_script_module_impl\n    create_methods_and_properties_from_stubs(\n  File "/usr/share/miniconda/envs/test/lib/python3.10/site-packages/torch/jit/_recursive.py", line 466, in create_methods_and_properties_from_stubs\n    concrete_type._create_methods_and_properties(\nRuntimeError: Can\'t redefine method: forward on class: __torch__.mace.modules.irreps_tools.reshape_irreps (of Python compilation unit at: 0x56072d57d980)\n')).success

[jthorton]

Thanks for the ping @loriab, see the related issue here. I can patch the interface to use the method described if you like? I was planning on adding the ability to calculate the hessian with MACE as well anyway.

[loriab]

Thanks for the ping @loriab, see the related issue ACEsuit/mace#741. I can patch the interface to use the method described if you like? I was planning on adding the ability to calculate the hessian with MACE as well anyway.

Ah, thanks for the linked issue @jthorton . Glad it's not solely a harness error. I'm fine with the pin if you want to wait on the hessian + MACE + any other fixes. I have some ambitions of getting a small release out this week.

[jthorton]

I don't want to slow down the release process, so going ahead with the pin for now would be best! I'll make an issue to remind me to update the harness.