Skip to content

Update pysqa to 0.3.0 #769

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 1 commit into from
Aug 3, 2025
Merged

Update pysqa to 0.3.0 #769

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion .ci_support/environment-integration.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,7 +15,7 @@ dependencies:
- matplotlib =3.10.3
- networkx =3.4.2
- pygraphviz =1.14
- pysqa =0.2.7
- pysqa =0.3.0
- ipython =9.0.2
- atomistics =0.2.5
- qe =7.4
Expand Down
2 changes: 1 addition & 1 deletion .ci_support/environment-mpich.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -11,6 +11,6 @@ dependencies:
- networkx =3.4.2
- pygraphviz =1.14
- ipython =9.0.2
- pysqa =0.2.7
- pysqa =0.3.0
- hatchling =1.27.0
- hatch-vcs =0.5.0
2 changes: 1 addition & 1 deletion .ci_support/environment-openmpi.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ dependencies:
- h5py =3.14.0
- networkx =3.4.2
- pygraphviz =1.14
- pysqa =0.2.7
- pysqa =0.3.0
- ipython =9.0.2
- hatchling =1.27.0
- hatch-vcs =0.5.0
2 changes: 1 addition & 1 deletion binder/environment.yml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -15,5 +15,5 @@ dependencies:
- matplotlib =3.10.0
- networkx =3.4.2
- pygraphviz =1.14
- pysqa =0.2.7
- pysqa =0.3.0
- ipython =9.0.2
4 changes: 2 additions & 2 deletions pyproject.toml
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -52,12 +52,12 @@ graphnotebook = [
]
mpi = ["mpi4py==4.0.1"]
cluster = [
"pysqa==0.2.7",
"pysqa==0.3.0",
"h5py==3.14.0",
]
all = [
"mpi4py==4.0.1",
"pysqa==0.2.7",
"pysqa==0.3.0",
"h5py==3.14.0",
Comment on lines +55 to 61
Copy link
Contributor

@coderabbitai coderabbitai bot Aug 3, 2025

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

💡 Verification agent

🧩 Analysis chain

Verify that pysqa==0.3.0 is published for all packaging channels you rely on

The pin looks fine, but if pysqa 0.3.0 is missing for any of the required Python versions or platforms (e.g. conda-forge builds for Linux/Mac/Win), CI and downstream users will break.
Please double-check availability before merging.

🏁 Script executed:

#!/usr/bin/env bash
# Validate that pysqa 0.3.0 exists on both PyPI and conda-forge

set -euo pipefail

echo "PyPI:"
curl -s https://pypi.org/pypi/pysqa/json | jq -r '.releases["0.3.0"] | length'

echo -e "\nconda-forge (linux-64):"
curl -s https://conda.anaconda.org/conda-forge/linux-64/repodata.json \
  | jq -r '.packages | to_entries[] | select(.value.name=="pysqa" and .value.version=="0.3.0") | .value.subdir' \
  | head -n 5

Length of output: 378

🏁 Script executed:

#!/usr/bin/env bash
set -euo pipefail

for subdir in linux-64 osx-64 win-64; do
  echo "conda-forge ($subdir):"
  curl -s https://conda.anaconda.org/conda-forge/$subdir/repodata.json \
    | jq -r '
        .packages 
        | to_entries[] 
        | select(.value.name=="pysqa" and .value.version=="0.3.0") 
        | .value.subdir
      ' \
    | sort -u || echo "none found"
  echo
done

Length of output: 683

🏁 Script executed:

#!/usr/bin/env bash
set -euo pipefail

for subdir in noarch linux-64 osx-64 win-64; do
  echo "conda-forge ($subdir):"
  curl -s "https://conda.anaconda.org/conda-forge/$subdir/repodata.json" \
    | jq -r '
        .packages
        | to_entries[]
        | select(.value.name=="pysqa" and .value.version=="0.3.0")
        | .value.subdir
      ' \
    | sort -u || echo "none found"
  echo
done

Length of output: 1028

pysqa 0.3.0 is available on PyPI but missing from conda-forge
We found two artifacts for pysqa 0.3.0 on PyPI, but no packages in any of these conda-forge channels:

  • noarch: none found
  • linux-64: none found
  • osx-64: none found
  • win-64: none found

This will break any CI or downstream workflows relying on conda-forge. Please either:

  • Publish pysqa 0.3.0 to conda-forge
  • Remove or relax the conda-forge pin in pyproject.toml
  • Or document that pysqa must be installed from PyPI only

File: pyproject.toml Lines 55–61

🤖 Prompt for AI Agents 
In pyproject.toml around lines 55 to 61, the dependency pysqa==0.3.0 is pinned
but is not available on conda-forge, which will cause CI or downstream workflows
relying on conda-forge to fail. To fix this, either remove or relax the version
pin for pysqa in the conda-forge dependencies section, or add documentation
specifying that pysqa must be installed from PyPI only, or alternatively publish
pysqa 0.3.0 to conda-forge if possible.

"pygraphviz==1.14",
"networkx==3.4.2",
Expand Down
Loading