1+ name : Pipeline
2+
3+ on :
4+ push :
5+ branches : [ main ]
6+ pull_request :
7+
8+ jobs :
9+ nfdi4ing :
10+ runs-on : ubuntu-22.04
11+ steps :
12+ - uses : actions/checkout@v4
13+ - uses : conda-incubator/setup-miniconda@v3
14+ with :
15+ auto-update-conda : true
16+ python-version : " 3.12"
17+ environment-file : environment.yml
18+ auto-activate-base : false
19+ - name : Installation and setup
20+ shell : bash -l {0}
21+ run : |
22+ pip install -e qe_xml_parser
23+ pip install -e python_workflow_definition
24+ conda install -c conda-forge jupyter papermill
25+ verdi presto --profile-name pwd
26+ sudo apt-get install -y $(cat apt.txt)
27+ name : Create Additional Conda Environments
28+ shell : bash -l {0}
29+ run : |
30+ conda env create -n preprocessing -f source/envs/preprocessing.yaml -y
31+ conda env create -n processing -f source/envs/processing.yaml -y
32+ conda env create -n postprocessing -f source/envs/postprocessing.yaml -y
33+ name : Tests
34+ shell : bash -l {0}
35+ run : |
36+ papermill aiida_nfdi.ipynb aiida_nfdi_out.ipynb -k "python3"
37+ papermill jobflow_nfdi.ipynb jobflow_nfdi_out.ipynb -k "python3"
38+ papermill pyiron_base_nfdi.ipynb pyiron_base_nfdi_out.ipynb -k "python3"
39+ papermill universal_workflow_nfdi.ipynb universal_workflow_nfdi_out.ipynb -k "python3"
40+
41+ quantumespresso :
42+ runs-on : ubuntu-latest
43+ steps :
44+ - uses : actions/checkout@v4
45+ - name : Setup environment
46+ shell : bash -l {0}
47+ run : tail --lines=+4 environment_qe.yml >> environment.yml
48+ - uses : conda-incubator/setup-miniconda@v3
49+ with :
50+ auto-update-conda : true
51+ python-version : " 3.12"
52+ environment-file : environment.yml
53+ auto-activate-base : false
54+ - name : Installation and setup
55+ shell : bash -l {0}
56+ run : |
57+ pip install -e qe_xml_parser
58+ pip install -e python_workflow_definition
59+ conda install -c conda-forge jupyter papermill
60+ verdi presto --profile-name pwd
61+ name : Tests
62+ shell : bash -l {0}
63+ run : |
64+ export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
65+ papermill aiida_qe.ipynb aiida_qe_out.ipynb -k "python3"
66+ papermill jobflow_qe.ipynb jobflow_qe_out.ipynb -k "python3"
67+ papermill pyiron_base_qe.ipynb pyiron_base_qe_out.ipynb -k "python3"
68+ papermill universal_workflow_qe.ipynb universal_workflow_qe_out.ipynb -k "python3"
69+
70+ simple :
71+ runs-on : ubuntu-latest
72+ steps :
73+ - uses : actions/checkout@v4
74+ - uses : conda-incubator/setup-miniconda@v3
75+ with :
76+ auto-update-conda : true
77+ python-version : " 3.12"
78+ environment-file : environment.yml
79+ auto-activate-base : false
80+ - name : Installation and setup
81+ shell : bash -l {0}
82+ run : |
83+ pip install -e python_workflow_definition
84+ conda install -c conda-forge jupyter papermill
85+ verdi presto --profile-name pwd
86+ name : Tests
87+ shell : bash -l {0}
88+ run : |
89+ papermill aiida_simple.ipynb aiida_simple_out.ipynb -k "python3"
90+ papermill jobflow_simple.ipynb jobflow_simple_out.ipynb -k "python3"
91+ papermill pyiron_base_simple.ipynb pyiron_base_simple_out.ipynb -k "python3"
92+ papermill universal_workflow_simple.ipynb universal_workflow_simple_out.ipynb -k "python3"
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