Develop

.github/workflows/CI.yml

@@ -19,7 +19,7 @@ jobs:
         include:
           - {version: '1.8',   os: ubuntu-latest,  payload: serial}
           - {version: '1.8',   os: macOS-latest,   payload: serial}
-          - {version: '1.8',   os: windows-2019,   payload: serial}
+          - {version: '1.8',   os: windows-latest, payload: serial}
           - {version: nightly, os: ubuntu-latest,  payload: serial}
     steps:
       - uses: actions/checkout@v2

.github/workflows/CI_pullrequest.yml

@@ -19,10 +19,10 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - {version: '1.7',   os: ubuntu-latest,  payload: serial}
-          - {version: '1.7',   os: macOS-latest,   payload: serial}
-          - {version: '1.7',   os: windows-2019,   payload: serial}
-          - {version: nightly,   os: ubuntu-latest,  payload: serial}
+          - {version: '1.8',   os: ubuntu-latest,  payload: serial}
+          - {version: '1.8',   os: macOS-latest,   payload: serial}
+          - {version: '1.8',   os: windows-latest, payload: serial}
+          - {version: nightly, os: ubuntu-latest,  payload: serial}
     steps:
       - uses: actions/checkout@v2
       - uses: julia-actions/setup-julia@v1
@@ -42,7 +42,7 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - {version: '1.7',   os: ubuntu-latest,  payload: mpi}
+          - {version: '1.8',   os: ubuntu-latest,  payload: mpi}
         mpi: [ 'openmpi' ]
     name: mpi test
     steps:
@@ -53,18 +53,24 @@ jobs:
           arch: x64
       - uses: julia-actions/cache@v1
       - uses: julia-actions/julia-buildpkg@v1
-      - name: Setup MPI
-        uses: mpi4py/setup-mpi@v1
-        with:
-          mpi: ${{ matrix.mpi }}
-      - run: mpiexec -n 4 julia --project="@." ./test/mpirun_test.jl
+      - name: "Run mpi tests"
+        run: |
+          export JULIA_PROJECT=@.
+          export JULIA_MPIEXEC=mpiexecjl
+          export JULIA_NUM_THREADS=1
+          julia --project -e 'ENV["JULIA_MPI_BINARY"]=""; using Pkg; Pkg.add("MPI"); Pkg.build("MPI"; verbose=true); using MPI; MPI.install_mpiexecjl()'
+          julia --project=@. -e "using InteractiveUtils; versioninfo(verbose=true)"
+          julia --project=@. -e "using Pkg; Pkg.instantiate(); Pkg.build()"
+          export PATH=$PATH:/home/runner/.julia/bin
+          mpiexecjl -n 4 julia --depwarn=yes --project=@. ./test/mpirun_test.jl	  
+
   # build2:    
   #   runs-on: ubuntu-latest
   #   strategy:
   #     fail-fast: false
   #     matrix:
   #       include:
-  #         - {version: '1.7',   os: ubuntu-latest}
+  #         - {version: '1.8',   os: ubuntu-latest}
   #   name: Run sample_script.jl
   #   steps:     
   #     - uses: actions/checkout@v2
@@ -94,7 +100,7 @@ jobs:
       - uses: actions/checkout@v2
       - uses: julia-actions/setup-julia@v1
         with:
-          version: '1.7'
+          version: '1.8'
       - uses: julia-actions/julia-buildpkg@v1
       - uses: julia-actions/julia-docdeploy@v1
         env:

example/log_sample_script.txt

@@ -6,8 +6,8 @@ E_HF   -132.95058  E_MBPT(3) =    -156.2804  Eexp:     -127.619
 
 parameters in optional_parameters.jl will be used.
  step:        s             E0   ||Omega_1||   ||Omega_2||     ||Eta_1||     ||Eta_2||    Ncomm.  nwritten
-     0    0.000  -132.95057781  0.000000e+00  0.000000e+00  9.157507e-17  1.410292e+00         0         0
-     1    0.500  -150.64837608  4.578754e-17  7.051459e-01  4.457285e-02  6.465559e-01         8         0
+     0    0.000  -132.95057781  0.000000e+00  0.000000e+00  8.338154e-17  1.410292e+00         0         0
+     1    0.500  -150.64837608  4.169077e-17  7.051459e-01  4.457285e-02  6.465559e-01         8         0
      2    1.000  -154.78704837  2.228643e-02  3.232779e-01  5.387093e-02  3.441643e-01        15         1
      3    1.500  -156.02709506  2.693546e-02  1.720822e-01  5.200791e-02  1.968159e-01        21         2
      4    2.000  -156.46234613  5.291574e-02  2.697514e-01  4.609815e-02  1.192463e-01        28         2