Adding block2

[chillenb]

block2 is an efficient and highly scalable implementation of the Density Matrix Renormalization Group (DMRG) for quantum chemistry, based on the Matrix Product Operator (MPO) formalism. The code is highly optimized for production level calculation of realistic systems. It also provides plenty of options for tuning performance and new algorithm development.

The linux-64 build should succeed once this PR is merged; it is only failing due to the 6 hour time limit.

Checklist

• Title of this PR is meaningful: e.g. "Adding my_nifty_package", not "updated meta.yaml".
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[conda-forge-admin]

Hi! This is the friendly automated conda-forge-linting service.

I wanted to let you know that I linted all conda-recipes in your PR (recipes/block2/recipe.yaml) and found some lint.

Here's what I've got...

For recipes/block2/recipe.yaml:

• ❌ If python is a host requirement, it should be a run requirement.
• ❌ This recipe is using a compiler, which now requires adding a build dependence on ${{ stdlib("c") }} as well. Note that this rule applies to each output of the recipe using a compiler. For further details, please see META: {{ stdlib("c") }} migration conda-forge.github.io#2102.

For recipes/block2/recipe.yaml:

• ℹ️ No valid build backend found for Python recipe for package block2 using pip. Python recipes using pip need to explicitly specify a build backend in the host section. If your recipe has built with only pip in the host section in the past, you likely should add setuptools to the host section of your recipe.

_{This message was generated by GitHub Actions workflow run https://github.com/conda-forge/conda-forge-webservices/actions/runs/31026661928. Examine the logs at this URL for more detail.}

[conda-forge-admin]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/block2/recipe.yaml) and found it was in an excellent condition.

[conda-forge-admin]

Hi! This is the friendly automated conda-forge-linting service.

I failed to even lint the recipe, probably because of a conda-smithy bug 😢. This likely indicates a problem in your meta.yaml, though. To get a traceback to help figure out what's going on, install conda-smithy and run conda smithy recipe-lint --conda-forge . from the recipe directory. You can also examine the workflow logs for more detail.

_{This message was generated by GitHub Actions workflow run https://github.com/conda-forge/conda-forge-webservices/actions/runs/31037511480. Examine the logs at this URL for more detail.}

[conda-forge-admin]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/block2/recipe.yaml) and found it was in an excellent condition.

[hczhai]

Thanks @chillenb for preparing this recipe! I am the upstream author and maintainer of block2. I approve this PR and I am happy to be listed as a recipe maintainer.

[chillenb]

Marking this ready for review now!

The linux-64 build is only failing because it is taking over 6 hours to build for all versions of Python. Also, windows and osx-arm64 are skipped for now.

I think the appropriate review team for this would be @conda-forge/help-python-c ?

[chillenb]

@conda-forge-admin, please ping conda-forge/help-c-cpp

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-webservice.

I was asked to ping @conda-forge/help-c-cpp and so here I am doing that.

[chillenb]

@conda-forge-admin, please ping conda-forge/help-python-c

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-webservice.

I was asked to ping @conda-forge/help-python-c and so here I am doing that.

[chillenb]

@conda-forge-admin, please ping conda-forge/help-c-cpp

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-webservice.

I was asked to ping @conda-forge/help-c-cpp and so here I am doing that.

[chillenb]

@conda-forge-admin, please ping conda-forge/help-python-c

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-webservice.

I was asked to ping @conda-forge/help-python-c and so here I am doing that.

[conda-forge-admin]

Hi! This is the friendly automated conda-forge-linting service.

I wanted to let you know that I linted all conda-recipes in your PR (recipes/block2/recipe.yaml) and found some lint.

Here's what I've got...

For recipes/block2/recipe.yaml:

• ❌ Non noarch packages should have python requirement without any version constraints.
• ❌ Non noarch packages should have python requirement without any version constraints.

_{This message was generated by GitHub Actions workflow run https://github.com/conda-forge/conda-forge-webservices/actions/runs/33288164378. Examine the logs at this URL for more detail.}

[conda-forge-admin]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipes/block2/recipe.yaml) and found it was in an excellent condition.

[chillenb]

At Huanchen's (@hczhai) suggestion, I disabled quite a few features to reduce compile time, so that the CI passes. They can be added back after merging.

[chillenb]

@conda-forge-admin, please ping conda-forge/help-c-cpp

[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-webservice.

I was asked to ping @conda-forge/help-c-cpp and so here I am doing that.

[traversaro]

It seems that block2 is also importable, should it try to import it here?

[traversaro]

I am a bit confusion by the version, it seems that the 0.5.3 tag actually advertise the python library as having version 1.1.0 ? See https://github.com/block-hczhai/block2-preview/blob/v0.5.3/setup.py#L147 .

[traversaro]

See comments.

[hczhai]

I am a bit confusion by the version, it seems that the 0.5.3 tag actually advertise the python library as having version 1.1.0 ? See https://github.com/block-hczhai/block2-preview/blob/v0.5.3/setup.py#L147 .

Sorry for the confusion. The setup.py file is used as a template and the version number is replaced by the actual one when preparing the PyPI release (https://github.com/block-hczhai/block2-preview/blob/v0.5.3/.github/workflows/build.yml#L717). Not sure whether we can do the same thing here.

[chillenb]

@traversaro, thanks for the feedback!

1. block2 should indeed be importable. I can check this import in addition to pyblock2. I'll also add a few of the faster tests from the original test suite.
2. It'd be relatively simple to adapt @hczhai's versioning sed command to recipe.yaml.

Would these changes address your concerns?