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LydDeb
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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
RMeli
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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.
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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Thank you for your review @RMeli |
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.
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| 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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| 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?
| 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>
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>