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33 changes: 0 additions & 33 deletions .github/workflows/aiida.yml

This file was deleted.

33 changes: 0 additions & 33 deletions .github/workflows/jobflow.yml

This file was deleted.

9 changes: 7 additions & 2 deletions .github/workflows/load.yml → .github/workflows/qe.yml
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
name: universal
name: quantum espresso

on:
push:
Expand All @@ -12,6 +12,9 @@ jobs:

steps:
- uses: actions/checkout@v4
- name: Setup environment
shell: bash -l {0}
run: tail --lines=+4 environment_qe.yml >> environment.yml
- uses: conda-incubator/setup-miniconda@v3
with:
auto-update-conda: true
Expand All @@ -29,5 +32,7 @@ jobs:
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"
papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3"
papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3"
papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3"
papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3"
8 changes: 4 additions & 4 deletions .github/workflows/pyiron.yml → .github/workflows/simple.yml
Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
name: pyiron
name: simple

on:
push:
Expand All @@ -21,13 +21,13 @@ jobs:
- name: Installation and setup
shell: bash -l {0}
run: |
pip install -e qe_xml_parser
pip install -e python_workflow_definition
conda install -c conda-forge jupyter papermill
verdi presto --profile-name pwd
- name: Tests
shell: bash -l {0}
run: |
export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3"
papermill pyiron_base_simple.ipynb pyiron_base_simple_out.ipynb -k "python3"
papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3"
papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"
2 changes: 1 addition & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -70,7 +70,7 @@ The second workflow example is the calculation of an energy volume curve with Qu
initial structure is relaxed, afterward it is strained and the total energy is calculated.
* [quantum_espresso_workflow.py](quantum_espresso_workflow.py) Python functions
* [workflow_qe.json](workflow_qe.json) Workflow definition in the Python Workflow Definition.
* [environment.yml](environment.yml) Conda environment
* [environment_qe.yml](environment_qe.yml) Conda environment

| Example | Explanation |
|------------------------------------------------------------|---------------------------------------------------------------------------------------------------------------------------|
Expand Down
8 changes: 1 addition & 7 deletions environment.yml
Original file line number Diff line number Diff line change
Expand Up @@ -2,15 +2,9 @@ channels:
- conda-forge
dependencies:
- python=3.12
- pyiron_base=0.11.8
- qe=7.2
- qe-tools=2.0.0
- ase=3.24.0
- matplotlib=3.10.1
- xmlschema=3.4.3
- jobflow=0.1.19
- pyiron_base=0.11.8
- pygraphviz=1.14
- optimade=1.2.3
- pip
- pip:
- aiida-workgraph==0.5.1
9 changes: 9 additions & 0 deletions environment_qe.yml
Original file line number Diff line number Diff line change
@@ -0,0 +1,9 @@
channels:
- conda-forge
dependencies:
- ase=3.24.0
- matplotlib=3.10.1
- xmlschema=3.4.3
- optimade=1.2.3
- qe=7.2
- qe-tools=2.0.0
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