Merge pull request #63 from sissaschool/devel

Release of Sandro's legacy version

.github/CODEOWNERS

@@ -0,0 +1,7 @@
+# These owners are the default owners for everything in
+# the repo. Unless a later match takes precedence,
+* @kousuke-nakano @addman2 @michele-casula
+
+# @kousuke-nakano owns any files in the build/ directory at 
+# the root of the repository and any of its subdirectories.
+# /doc/ @kousuke-nakano

.github/workflows/turborvb-linter-build-test-gnu.yml

@@ -0,0 +1,51 @@
+# This workflow will build and test TurboRVB.
+
+name: TurboRVB linter-check, build, and test (GNU)
+
+on:
+  push:
+    branches: [ "main", "devel" ]
+  pull_request:
+    branches: [ "main", "devel" ]
+
+jobs:
+  gnu-test:
+    runs-on: ubuntu-latest
+    steps:
+    - name: Install gfortran and gcc
+      run: |
+        sudo apt-get update
+        sudo apt-get install gfortran
+
+    - name: Install OpenBLAS and LAPACK
+      run: sudo apt-get install libopenblas-dev liblapack-dev
+
+    - name: Install OpenMPI
+      run: sudo apt-get install openmpi-bin libopenmpi-dev
+
+    - name: Install CMake
+      run: sudo apt-get install cmake
+
+    - name: Install and Setup Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: 3.8
+
+    - name: Install python dependencies
+      run: pip install numpy scipy pandas
+
+    - name: Checkout the project repository
+      uses: actions/checkout@v2
+
+    - name: Lint TurboRVB with devel_tools/run_linter.py
+      run: |
+        python ./devel_tools/run_linter.py .
+
+    - name: Build TurboRVB with cmake serial and parallel versions
+      run: |
+        cmake -S. -Bbuild -DEXT_PARALLEL=ON -DCMAKE_C_COMPILER=gcc -DCMAKE_Fortran_COMPILER=gfortran
+        cmake --build build -j 2
+
+    - name: Test TurboRVB with ctest both serial and parallel versions
+      run: |
+        ctest --test-dir build --output-on-failure -j 2

.github/workflows/turborvb-linter-build-test-inteloneapi-legacy.yml

@@ -0,0 +1,63 @@
+# This workflow will build and test TurboRVB.
+
+name: TurboRVB linter-check, build, and test (Intel-oneapi, legacy)
+
+on:
+  push:
+    branches: [ "main", "devel" ]
+  pull_request:
+    branches: [ "main", "devel" ]
+
+jobs:
+  intel-oneapi-legacy-test:
+    runs-on: ubuntu-latest
+    env:
+      CC: icx
+      CXX: icpx
+      FC: ifort
+
+    steps:
+    - name: Intel Apt repository
+      timeout-minutes: 1
+      run: |
+        wget https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        sudo apt-key add GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        rm GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB
+        echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
+        sudo apt-get update
+
+    - name: Install Intel oneAPI
+      timeout-minutes: 5
+      run: sudo apt-get install intel-oneapi-compiler-fortran intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mpi intel-oneapi-mpi-devel intel-oneapi-mkl ninja-build
+
+    - name: Install CMake
+      run: sudo apt-get install cmake
+
+    - name: Install and Setup Python
+      uses: actions/setup-python@v3
+      with:
+        python-version: 3.8
+
+    - name: Install python dependencies
+      run: pip install numpy scipy pandas
+
+    - name: Checkout the project repository
+      uses: actions/checkout@v2
+
+    - name: Setup Intel oneAPI environment
+      run: |
+        source /opt/intel/oneapi/setvars.sh
+        printenv >> $GITHUB_ENV
+
+    - name: Lint TurboRVB with devel_tools/run_linter.py
+      run: |
+        python ./devel_tools/run_linter.py .
+
+    - name: Build TurboRVB with cmake serial and parallel versions
+      run: |
+        cmake -S. -Bbuild -DEXT_PARALLEL=ON -DCMAKE_C_COMPILER=icc -DCMAKE_Fortran_COMPILER=ifort
+        cmake --build build -j 2
+
+    - name: Test TurboRVB with ctest both serial and parallel versions
+      run: |
+        ctest --test-dir build --output-on-failure -j 2

.gitignore

@@ -0,0 +1,162 @@
+# Files for git to ignore (e.g. in output of git-status).
+
+# temporary files
+*.swp
+*.swo
+*~
+*.pyc
+*.tmp
+*genmod*
+*.i
+*.i90
+*.mod
+
+# iOS 
+.DS_Store
+
+# binaries
+bin/*.x
+
+# CMake build directory
+build*/
+
+# Doc build directory
+doc/build/
+devel_tools/doc-devel/
+
+# Files normally generated by test
+test/test_dgemm_NN128/test_dgemm.out
+test/test_dgemm_NT128/test_dgemm.out
+test/test_dgemm_TT128/test_dgemm.out
+test/test_dgemm_b_NN128/test_dgemm_b.out
+test/test_dgemm_b_NT128/test_dgemm_b.out
+test/test_dgemm_b_TT128/test_dgemm_b.out
+test/test_dgemv_N256/test_dgemv.out
+test/test_dgemv_T256/test_dgemv.out
+test/test_dger_256/test_dger.out
+test/test_dgetrf_128/test_dgetrf.out
+test/test_dgetrfi_128/test_dgetrfi.out
+test/test_dskmv_X256/test_dskmv.out
+test/test_dtrsm_LRT128/test_dtrsm.out
+test/test_dtrsm_ULN128/test_dtrsm.out
+test/test_zgemm_CT128/test_zgemm.out
+test/test_zgemm_NN128/test_zgemm.out
+test/test_zgemm_NT128/test_zgemm.out
+test/test_zgemm_b_NT128/test_zgemm_b.out
+test/test_zgemm_b_TT128/test_zgemm_b.out
+test/test_zgemv_C256/test_zgemv.out
+test/test_zgemv_N256/test_zgemv.out
+test/test_zgemv_T256/test_zgemv.out
+test/test_zgeru_256/test_zgeru.out
+test/test_zgetrf_128/test_zgetrf.out
+test/test_zgetrfi_128/test_zgetrfi.out
+test/test_zskmv_X256/test_zskmv.out
+test/test_ztrsm_LLC128/test_ztrsm.out
+test/test_ztrsm_URN128/test_ztrsm.out
+test/test_dgemv_N256/test_dgemv_.out
+test/test_dgemv_N256/test_dgemv_offload.out
+test/test_dgemv_T256/test_dgemv_.out
+test/test_dgemv_T256/test_dgemv_offload.out
+test/test_zgemv_C256/test_zgemv_offload.out
+test/test_zgemv_N256/test_zgemv_offload.out
+test/test_zgemv_T256/test_zgemv_offload.out
+test/test_dger2_256/test_dger2.out
+test/test_zger2_256/test_zger2.out
+test/test_zdotc_128/test_zdotc.out
+
+#test/test_dft_*/
+test/test_dft_*/**/EDFT_vsk.dat
+test/test_dft_*/**/fort.10_new
+test/test_dft_*/**/occupationlevels.dat
+test/test_dft_*/**/prep.out
+
+#test/test_lrdmc*/
+test/test_lrdmc*/**/REFERENCE_fortXXI_roundoff
+test/test_lrdmc*/**/kelcont.*
+test/test_lrdmc*/**/fort.11
+test/test_lrdmc*/**/fort.12
+test/test_lrdmc*/**/fort.20
+test/test_lrdmc*/**/fort.21
+test/test_lrdmc*/**/fort.21_roundoff
+test/test_lrdmc*/**/out.o
+test/test_lrdmc*/**/out_der
+test/test_lrdmc*/**/parminimized.d
+test/test_lrdmc*/**/randseed.*
+test/test_lrdmc*/**/serial.out
+test/test_lrdmc*/**/mpi_np2.out
+test/test_lrdmc*/**/turborvb.scratch
+
+#test/test_vmc*/
+test/test_vmc*/**/REFERENCE_fortXXI_roundoff
+test/test_vmc*/**/forces_REFERENCE_roundoff
+test/test_vmc*/**/forces_vmc.dat
+test/test_vmc*/**/forces_vmc_roundoff
+test/test_vmc*/**/fort.11
+test/test_vmc*/**/fort.12
+test/test_vmc*/**/fort.12.new
+test/test_vmc*/**/fort.20
+test/test_vmc*/**/fort.21
+test/test_vmc*/**/fort.21.1
+test/test_vmc*/**/fort.21.2
+test/test_vmc*/**/fort.21.3
+test/test_vmc*/**/fort.21.4
+test/test_vmc*/**/fort.21_roundoff
+test/test_vmc*/**/fort.22
+test/test_vmc*/**/fort.12.fn
+test/test_vmc*/**/forces.dat
+test/test_vmc*/**/out.o
+test/test_vmc*/**/out_der
+test/test_vmc*/**/out_forcevmc
+test/test_vmc*/**/parminimized.d
+test/test_vmc*/**/pip0.d
+test/test_vmc*/**/randseed.000000
+test/test_vmc*/**/serial.out
+test/test_vmc*/**/mpi_np2.out
+test/test_vmc*/**/turborvb.scratch
+test/test_vmc*/**/tmp1
+test/test_vmc*/**/tmp2
+test/test_vmc_open_100_molecules/results/*/vmc-HF-debug/fort.10
+test/test_vmc_open_100_molecules/results/*/vmc-HF-debug/pseudo.dat
+test/test_vmc_pbc_*/results/*/vmc-HF-debug/fort.10
+test/test_vmc_pbc_*/results/*/vmc-HF-debug/pseudo.dat
+test/test_vmcopt*/**/fort.10
+
+#test MD
+test/test_MD*/**/position.dat
+test/test_MD*/**/velocity.dat
+test/test_MD*/**/fort.10
+test/test_MD*/**/REFERENCE_fortXXI_roundoff
+test/test_MD*/**/forces_REFERENCE_roundoff
+test/test_MD*/**/forces_vmc.dat
+test/test_MD*/**/forces_vmc_roundoff
+test/test_MD*/**/fort.11
+test/test_MD*/**/fort.12
+test/test_MD*/**/fort.12.new
+test/test_MD*/**/fort.20
+test/test_MD*/**/fort.21
+test/test_MD*/**/fort.21.1
+test/test_MD*/**/fort.21.2
+test/test_MD*/**/fort.21.3
+test/test_MD*/**/fort.21.4
+test/test_MD*/**/fort.21_roundoff
+test/test_MD*/**/fort.22
+test/test_MD*/**/fort.12.fn
+test/test_MD*/**/forces.dat
+test/test_MD*/**/out.o
+test/test_MD*/**/out_der
+test/test_MD*/**/out_forcevmc
+test/test_MD*/**/parminimized.d
+test/test_MD*/**/pip0.d
+test/test_MD*/**/randseed.000000
+test/test_MD*/**/serial.out
+test/test_MD*/**/mpi_np2.out
+test/test_MD*/**/turborvb.scratch
+test/test_MD*/**/tmp1
+test/test_MD*/**/tmp2
+
+
+#Generated by speed tests
+test/test_dft_pbc_twist_complex/prep.speed.o
+test/test_lrdmc_new/lrdmc.speed.o
+test/test_vmc/vmc.speed.o
+