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Merge pull request #252 from phoebe-team/coupledTests
Tests and reference data for the JDFTx interface
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‎.github/workflows/buildandtest.yml‎

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run: |
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sudo apt-get update
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sudo apt install -y libopenblas-dev liblapack-dev libhdf5-dev libhdf5-openmpi-dev libscalapack-openmpi-dev python3-pip gfortran cmake -o Acquire::Retries=3 --fix-missing
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pip3 install numpy --break-system-packages
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pip3 install numpy h5py --break-system-packages
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- name: Checkout
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uses: actions/checkout@v2
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with:
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unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-phonons/*" -d "example/Silicon-ph/qe-phonons"
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unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-ph-anharmonic/*" -d "example/Silicon-ph/thirdorder.py-anharmonic"
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unzip -j master.zip "phoebe-data-master/example/Silicon-el/qe-elph/*" -d "example/Silicon-el/qe-elph"
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unzip -j master.zip "phoebe-data-master/example/MgB2-elph-JDFTx/jdftx-elph/outputs/*" -d "example/MgB2-elph-JDFTx/jdftx-elph"
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unzip 'example/Silicon-el/qe-elph/silicon.phoebe.*.dat.zip' -d example/Silicon-el/qe-elph/
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cp example/Silicon-el/qe-elph/* example/Silicon-epa/qe-elph
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mkdir example/Silicon-epa/qe-elph/out
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run: |
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mpirun -np 4 --oversubscribe ../../build/phoebe -in coupledTransport.in
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python3 reference/run_check.py
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#- name: Run coupled BTE example without MPI (too slow...)
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# if: ${{ matrix.compiler == 'GCC' && matrix.mpi == 'OFF' && matrix.omp == 'ON' }}
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# working-directory: example/Silicon-coupled
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# run: |
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# mpirun -np 4 --oversubscribe ../../build/phoebe -in coupledTransport.in
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# python3 reference/run_check.py
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# run rta kappa with phph and phel ------------------
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- name: Run RTA kappa with phph and phel with MPI and OMP
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if: ${{ matrix.compiler == 'GCC' && matrix.mpi == 'ON' && matrix.omp == 'ON' }}
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working-directory: example/Silicon-ph/kappa_phph-phel/
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run: |
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export OMP_NUM_THREADS=2
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mpirun -np 2 --oversubscribe ../../../build/phoebe -in phononTransport.in
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python3 reference/run_check.py
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# run JDFTx tests -----------------------------------
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- name: Run a test with JDFTx files
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if: ${{ matrix.compiler == 'GCC' && matrix.mpi == 'ON' && matrix.omp == 'ON' }}
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working-directory: example/MgB2-elph-JDFTx/
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run: |
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# test that conversion script is the same
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cd jdftx-elph
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python ../../../scripts/developerScripts/jdftx2Phoebe.py
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cd ../
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export OMP_NUM_THREADS=2
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mpirun -np 2 --oversubscribe ../../build/phoebe -in electronWannierTransport.in
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python3 reference/run_check.py

‎.github/workflows/buildandtest_push.yaml‎

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run: |
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sudo apt-get update
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sudo apt install -y libopenblas-dev liblapack-dev libhdf5-dev libhdf5-openmpi-dev libscalapack-openmpi-dev python3-pip gfortran cmake -o Acquire::Retries=3 --fix-missing
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pip3 install numpy --break-system-packages
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pip3 install numpy h5py --break-system-packages
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- name: Checkout
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uses: actions/checkout@v2
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with:
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unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-phonons/*" -d "example/Silicon-ph/qe-phonons"
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unzip -j master.zip "phoebe-data-master/example/Silicon-ph/qe-ph-anharmonic/*" -d "example/Silicon-ph/thirdorder.py-anharmonic"
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unzip -j master.zip "phoebe-data-master/example/Silicon-el/qe-elph/*" -d "example/Silicon-el/qe-elph"
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unzip -j master.zip "phoebe-data-master/example/MgB2-elph-JDFTx/jdftx-elph/outputs/*" -d "example/MgB2-elph-JDFTx/jdftx-elph"
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unzip 'example/Silicon-el/qe-elph/silicon.phoebe.*.dat.zip' -d example/Silicon-el/qe-elph/
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cp example/Silicon-el/qe-elph/* example/Silicon-epa/qe-elph
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mkdir example/Silicon-epa/qe-elph/out
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run: |
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mpirun -np 4 --oversubscribe ../../build/phoebe -in coupledTransport.in
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python3 reference/run_check.py
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#- name: Run coupled BTE example without MPI (too slow...)
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# if: ${{ matrix.compiler == 'GCC' && matrix.mpi == 'OFF' && matrix.omp == 'ON' }}
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# working-directory: example/Silicon-coupled
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# run: |
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# mpirun -np 4 --oversubscribe ../../build/phoebe -in coupledTransport.in
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# python3 reference/run_check.py
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# run rta kappa with phph and phel ------------------
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- name: Run RTA kappa with phph and phel with MPI and OMP
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if: ${{ matrix.compiler == 'GCC' && matrix.mpi == 'ON' && matrix.omp == 'ON' }}
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working-directory: example/Silicon-ph/kappa_phph-phel/
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run: |
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export OMP_NUM_THREADS=2
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mpirun -np 2 --oversubscribe ../../../build/phoebe -in phononTransport.in
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python3 reference/run_check.py
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# run JDFTx tests -----------------------------------
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- name: Run a test with JDFTx files
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if: ${{ matrix.compiler == 'GCC' && matrix.mpi == 'ON' && matrix.omp == 'ON' }}
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working-directory: example/MgB2-elph-JDFTx/
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run: |
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# test that conversion script is the same
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cd jdftx-elph
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python ../../../scripts/developerScripts/jdftx2Phoebe.py
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cd ../
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export OMP_NUM_THREADS=2
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mpirun -np 2 --oversubscribe ../../build/phoebe -in electronWannierTransport.in
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python3 reference/run_check.py

‎example/MgB2-elph-JDFTx/electronWannierTransport.in‎

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appName = "electronWannierTransport"
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JDFTxScfOutFile = "jdftx-elph/totalE.out"
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phFC2FileName = "jdftx-elph/jdftx.elph.phoebe.hdf5"
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sumRuleFC2 = "simple"
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electronH0Name = "jdftx-elph/jdftx.elph.phoebe.hdf5",
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elphFileName = "jdftx-elph/jdftx.elph.phoebe.hdf5"
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kMesh = [10,10,10]
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temperatures = [300.]
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dopings = [1.e21]
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smearingMethod = "gaussian"
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smearingWidth = 0.5 eV
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windowType = "population"
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numOccupiedStates = 4
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useSymmetries = true
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scatteringMatrixInMemory=false
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#solverBTE = ["iterative","variational","relaxons"] # just run RTA for now

‎example/MgB2-elph-JDFTx/reference/el_specific_heat.json‎

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{
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"particleType": "electron",
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"specificHeat": [
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23134.55288583149
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],
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"specificHeatUnit": "J / K / m^3",
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"temperatureUnit": "K",
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"temperatures": [
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300.0
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]
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}

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