MPI build options and MPI testing.

.github/workflows/compilation.yml

@@ -121,3 +121,28 @@ jobs:
          - name: Print Versions
            run: |
              .github/workflows/conda-versions.sh              
+
+  mpich:
+    runs-on: ubuntu-latest
+    container:
+      image: quay.io/centos/centos:stream9
+    steps:
+         - name: Install packages
+           run: |
+             dnf group install -y "Development Tools"
+             dnf install -y python3-devel fftw3-devel mpich-devel hwloc-devel
+
+         - uses: actions/checkout@v4
+           with:
+            fetch-depth: 0
+         - name: Build
+           run: |
+             .github/workflows/pip-build-mpich.sh
+
+         - name: Test
+           run: |
+             .github/workflows/pip-tests-mpi.sh
+
+         - name: Print Versions
+           run: |
+             .github/workflows/pip-versions.sh

.github/workflows/pip-build-mpich.sh

@@ -0,0 +1,8 @@
+python3 -m venv .po3
+sed  -i 's|PATH="\$VIRTUAL_ENV\/"bin":\$PATH"|PATH="\$VIRTUAL_ENV\/"bin":\$PATH"\nsource /etc/profile.d/modules.sh\nmodule load mpi/mpich-x86_64|' .po3/bin/activate
+. .po3/bin/activate
+mpirun -V
+pip install -U pip
+pip install -r requirements.txt
+pip install -U setuptools
+pip install --verbose --config-settings=setup-args="-DUSE_MPI=mpich" .

.github/workflows/pip-tests-mpi.sh

@@ -0,0 +1,42 @@
+. .po3/bin/activate
+
+# Simple test to check if MPI was linked at all
+mpirun -np 2 python examples/MPI_Tests/mpi_initialization_test.py | tee test.txt
+calculated_sha1=$(sha1sum test.txt | awk '{ print $1 }')
+[ "$calculated_sha1" != "d94e03044bf06c7a42d07505b50fa58b4b30e49a" ] && exit 1
+
+# Uniformly charged sphere
+echo "Run with Ellipsoid space charge"
+mpirun -np 2 python examples/SpaceCharge/sc3D/sc_3d_drift_latt_uniform_sphere_bunch.py --SC ellipsoid| tee results.txt
+python examples/SpaceCharge/sc3D/read_sc_numbers.py
+[ $? != 0 ] && exit 1
+
+echo "Run with FFT3D space charge"
+mpirun -np 2 python examples/SpaceCharge/sc3D/sc_3d_drift_latt_uniform_sphere_bunch.py --SC fft3d| tee results.txt
+python examples/SpaceCharge/sc3D/read_sc_numbers.py
+[ $? != 0 ] && exit 1
+
+# this should fail as no space charge will give incorrect sphere size
+echo "Run with no space charge"
+mpirun -np 2 python examples/SpaceCharge/sc3D/sc_3d_drift_latt_uniform_sphere_bunch.py --SC none| tee results.txt
+python examples/SpaceCharge/sc3D/read_sc_numbers.py
+[ $? == 0 ] && exit 1
+
+
+# This tests that  five nodes give the same result as one node
+echo "Run with 1 node."
+mpirun -np 1 python examples/SpaceCharge/sc3D/sc_3d_drift_latt_uniform_sphere_bunch.py | tee results1.txt
+calculated_sha1=$(sha1sum results1.txt | awk '{ print $1 }')
+
+echo "Run with 5 nodes."
+mpirun -np 5 python examples/SpaceCharge/sc3D/sc_3d_drift_latt_uniform_sphere_bunch.py | tee results5.txt
+calculated_sha5=$(sha1sum results5.txt | awk '{ print $1 }')
+
+echo "Diff between two runs."
+echo "$calculated_sha1" "$calculated_sha5"
+diff results1.txt results5.txt
+
+[ "$calculated_sha1" != "$calculated_sha5" ] && exit 1
+
+exit 0
+

README.md

@@ -107,3 +107,15 @@ Navigate to your **examples** directory and launch tracking of SNS linac.
 cd examples/SNS_Linac/pyorbit3_linac_model/
 python pyorbit3_sns_linac_mebt_hebt2.py
 ```
+
+## 5. MPI consideration
+By default, the build system will try to find MPI and compile against it. You can control which MPI to use with command line option when building.
+```bash
+pip install --config-settings=setup-args="-DMPI_USE=none" .
+```
+Above will build PyORBIT without MPI even if MPI is present. You can change that option to `mpich`, `ompi`, `none` or `auto` (default).<br>
+Meson uses PKG_CONFIG to discover packages. It could be useful to help it to find your MPI installation:
+
+```bash
+PKG_CONFIG_PATH=/opt/lib/pkgconfig pip install --verbose .
+```

examples/MPI_Tests/mpi_initialization_test.py

@@ -19,12 +19,12 @@
 
 
 mpi_init = orbit_mpi.MPI_Initialized()
-print ("debug mpi is initialized =",mpi_init," should be not zero.")
 
 rank = orbit_mpi.MPI_Comm_rank(mpi_comm.MPI_COMM_WORLD)
 size = orbit_mpi.MPI_Comm_size(mpi_comm.MPI_COMM_WORLD)
 
 if(rank == 0):
+	print("debug mpi is initialized =", mpi_init, " should be not zero.")
 	print ("debug there should only one line like this rank=",rank," N CPUs = ",size)
 
 n_particles = 10

examples/SpaceCharge/sc3D/read_sc_numbers.py

@@ -0,0 +1,13 @@
+import sys
+with open('results.txt', 'r') as f:
+    for line in f.readlines():
+        if line.startswith('Final:'):
+            sizes = line.split()[3:7]
+            break
+    print(sizes)
+    for s in sizes:
+        if abs(float(s) - 14.65) > 0.2:
+            print(f'{s} out of range!')
+            sys.exit(1)
+
+print('Uniform Sphere check - OK')