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pip install git+https://github.com/mir-group/allegro --no-deps
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pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
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pip install pyscf
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- pip install 'psiflow[dev ] @ git+https://github.com/molmod/psiflow.git'
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+ pip install 'psiflow[parsl ] @ git+https://github.com/molmod/psiflow.git'
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cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
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cd psiflow
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which cp2k.psmp
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pip install git+https://github.com/mir-group/allegro --no-deps
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pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
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pip install pyscf
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- pip install 'psiflow[dev ] @ git+https://github.com/molmod/psiflow.git'
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+ pip install 'psiflow[parsl ] @ git+https://github.com/molmod/psiflow.git'
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cd ${{ runner.temp }} && git clone https://github.com/molmod/psiflow
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cd psiflow
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which cp2k.psmp
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