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py_chai_lab: New package#2422

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LydDeb wants to merge 32 commits intospack:developfrom
LydDeb:py_chai_lab_new_package
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py_chai_lab: New package#2422
LydDeb wants to merge 32 commits intospack:developfrom
LydDeb:py_chai_lab_new_package

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@LydDeb
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@LydDeb LydDeb commented Nov 14, 2025

Add dependencies:
* py_antipickle
* py_gemmi
* py_ihm
* py_modelcif
* py_pandera
* py_tmtools

Update packages:
* py_beartype: add version '0.21.0'
* py_biopython: add versions '1.83', '1.84', '1.85'
* py_typer: add version '0.12.5'
* rdkit: add versions '2024_09_5', '2024_09_6'

Fix the dependence to boost in rdkit:
* 'package boost_numpy is considered to be NOT FOUND' => add variant +numpy
* 'undefined reference to boost::program_options' => add variant +program_option

    Add dependencies:
    * py_antipickle
    * py_gemmi
    * py_ihm
    * py_modelcif
    * py_pandera
    * py_tmtools

    Update packages:
    * py_beartype: add version '0.21.0'
    * py_biopython: add versions '1.83', '1.84', '1.85'
    * py_typer: add version '0.12.5'
    * rdkit: add versions '2024_09_5', '2024_09_6'

    Fix the dependence to boost in rdkit:
    * 'package boost_numpy is considered to be NOT FOUND' => add variant +numpy
    * 'undefined reference to boost::program_options' => add variant +program_option
@LydDeb LydDeb requested a review from tldahlgren November 18, 2025 13:34
@spackbot-triage spackbot-triage bot requested a review from RMeli November 21, 2025 09:20
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I started looking at some of the packages and left some comments. If you don't need multiple versions for a new package, I'd suggest to only add the latest one; it makes things easier. If you add multiple versions, please do check if the dependencies have changed across versions and try not to pin dependencies to a single version if not necessary.

@spackbot-triage spackbot-triage bot requested a review from RMeli February 26, 2026 16:28
LydDeb and others added 3 commits February 26, 2026 17:44
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
@LydDeb
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LydDeb commented Feb 26, 2026

Thank you for your review @RMeli

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Another round of review, where I looked at all the packages. I left a comment where I saw that a more recent version is available (apologies if this PR sat here too long...); up to you if you want to update to the latest version or not. If not, just resolve the conversation.


depends_on("cxx", type="build")
depends_on("py-setuptools@42:", type="build")
depends_on("py-pybind11@2.10.4:", type=("build", "run"))
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Suggested change
depends_on("py-pybind11@2.10.4:", type=("build", "run"))
depends_on("py-pybind11@2.10.4:2.10", type="build")

I see pybind11~=2.10.4 in the pyproject.toml. And isn't it only a build-time dependency?

Comment on lines +20 to +21
version("0.7.1", sha256="73bb4a2c574ef7586efdf0161aae22bb75c0301af5e9cc22252877e707facdd2")
version("0.6.7", sha256="5c0809329ba8a9711fdb1655d13c14e226828933e33e8816091a09d3f0ce35ce")
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Do you need both versions or worth simplifying the package for the latest one? There is also 0.7.4 now.

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Indeed, py-chai-lab only needs py-gemmi@0.6.7:

    depends_on("py-gemmi@0.6.3:0.6", type=("build", "run"))

Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
@spackbot-triage spackbot-triage bot requested a review from RMeli February 27, 2026 12:54
LydDeb and others added 11 commits February 27, 2026 15:08
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
Co-authored-by: Rocco Meli <r.meli@bluemail.ch>
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