diff --git a/.binder/environment.yml b/.binder/environment.yml index 5d0eac3..203a6b5 100644 --- a/.binder/environment.yml +++ b/.binder/environment.yml @@ -10,7 +10,7 @@ dependencies: - pyiron_lammps =0.4.6 - pandas =2.3.1 - lammps =2024.08.29 -- pysqa =0.3.0 +- pysqa =0.3.3 - pip: - pyiron-workflow-atomistics==0.0.4 - pyiron-snippets==0.2.0 diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml index ffa3b87..203a6b5 100644 --- a/.ci_support/environment.yml +++ b/.ci_support/environment.yml @@ -1,17 +1,16 @@ channels: - - conda-forge +- conda-forge dependencies: - - python>=3.11,<3.13 - - pip - - numpy =1.26.4 - - ase =3.26.0 - - pymatgen =2025.6.14 - - pyiron_workflow =0.15.2 - - pyiron_lammps =0.4.6 - - pandas =2.3.1 - - lammps =2024.08.29 - # If pyiron_snippets isn’t on conda-forge, install via pip below - - pysqa =0.3.0 - - pip: - - pyiron-workflow-atomistics==0.0.4 - - pyiron-snippets==0.2.0 \ No newline at end of file +- python>=3.11,<3.13 +- pip +- numpy =1.26.4 +- ase =3.26.0 +- pymatgen =2025.6.14 +- pyiron_workflow =0.15.2 +- pyiron_lammps =0.4.6 +- pandas =2.3.1 +- lammps =2024.08.29 +- pysqa =0.3.3 +- pip: + - pyiron-workflow-atomistics==0.0.4 + - pyiron-snippets==0.2.0 diff --git a/docs/environment.yml b/docs/environment.yml index 4a6e8f3..c4251eb 100644 --- a/docs/environment.yml +++ b/docs/environment.yml @@ -16,7 +16,7 @@ dependencies: - pyiron_lammps =0.4.6 - pandas =2.3.1 - lammps =2024.08.29 -- pysqa =0.3.0 +- pysqa =0.3.3 - pip: - pyiron-workflow-atomistics==0.0.4 - pyiron-snippets==0.2.0 diff --git a/pyproject.toml b/pyproject.toml index aee98ee..9586967 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -58,7 +58,7 @@ notebook = [ "notebook>=6.0.0", ] cluster = [ - "pysqa==0.3.0", + "pysqa==0.3.3", "h5py==3.14.0", ]