From ed4f8cd95865a85048392ffce9903dacb22cdf43 Mon Sep 17 00:00:00 2001
From: Gaurav Dhingra <gauravdhingra.gxyd@gmail.com>
Date: Tue, 18 Mar 2025 12:53:26 +0530
Subject: [PATCH 1/4] CI: add build and validation of POT3D with LFortran
 compiler

---
 .github/workflows/CI.yml    | 44 ++++++++++++++++++++++++++++++-------
 ci/environment_lfortran.yml |  8 +++++++
 2 files changed, 44 insertions(+), 8 deletions(-)
 create mode 100644 ci/environment_lfortran.yml

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index 47ae7c4..d50fe2a 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -13,7 +13,7 @@ env:
 
 jobs:
   Compile_POT3D_with_GFortran:
-    name: "Build POT3D and validate"
+    name: "Build POT3D and validate with GFortran"
     runs-on: ${{ matrix.os }}
     strategy:
       matrix:
@@ -27,13 +27,6 @@ jobs:
           micromamba-version: '2.0.4-0'
           environment-file: ci/environment_gfortran.yml
 
-      - name: Verify Environment
-        shell: bash -e -x -l {0}
-        run: |
-          echo "Active Environment: $MAMBA_DEFAULT_ENV"
-          which gfortran || { echo "gfortran not found"; exit 1; }
-          which mpif90 || { echo "mpif90 not found"; exit 1; }
-
       # build and validation with GFortran's optimization
       - name: POT3D Build and validation with GFortran with optimization (MPI only)
         shell: bash -e -x -l {0}
@@ -53,3 +46,38 @@ jobs:
           cp src/mpi_wrapper.c tests/pot3d/src/
           cd tests/pot3d
           FC="gfortran" ./build_and_run_gfortran.sh
+
+  Compile_POT3D_with_LFortran:
+    name: "Build POT3D and validate with LFortran"
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: ["macos-latest", "ubuntu-20.04"]
+    steps:
+      - uses: actions/checkout@v4
+
+      - name: Set up Micromamba
+        uses: mamba-org/setup-micromamba@v2.0.2
+        with:
+          micromamba-version: '2.0.4-0'
+          environment-file: ci/environment_lfortran.yml
+
+      # build and validation with LFortran's optimization
+      - name: POT3D Build and validation with LFortran with optimization (MPI only)
+        shell: bash -e -x -l {0}
+        run: |
+          cp src/mpi.f90 tests/pot3d/src/
+          cp src/mpi_c_bindings.f90 tests/pot3d/src/
+          cp src/mpi_wrapper.c tests/pot3d/src/
+          cd tests/pot3d
+          FC="lfortran --fast" ./build_and_run_lfortran.sh
+
+      # build and validation without LFortran's optimization
+      - name: POT3D Build and validation with GFortran without optimization (MPI only)
+        shell: bash -e -x -l {0}
+        run: |
+          cp src/mpi.f90 tests/pot3d/src/
+          cp src/mpi_c_bindings.f90 tests/pot3d/src/
+          cp src/mpi_wrapper.c tests/pot3d/src/
+          cd tests/pot3d
+          FC="lfortran" ./build_and_run_lfortran.sh
diff --git a/ci/environment_lfortran.yml b/ci/environment_lfortran.yml
new file mode 100644
index 0000000..047eaab
--- /dev/null
+++ b/ci/environment_lfortran.yml
@@ -0,0 +1,8 @@
+name: c_mpi_lfortran_env
+channels:
+  - conda-forge
+dependencies:
+  - lfortran=0.49.0
+  - make
+  - cmake
+  - openmpi=5.0.6

From ed9f278cee8e849c87e91960e17bf4aecea54c60 Mon Sep 17 00:00:00 2001
From: Gaurav Dhingra <gauravdhingra.gxyd@gmail.com>
Date: Tue, 18 Mar 2025 12:55:09 +0530
Subject: [PATCH 2/4] add shell script for build and run with LFortran compiler

---
 tests/pot3d/build_and_run_lfortran.sh | 20 ++++++++++++++++++++
 1 file changed, 20 insertions(+)
 create mode 100755 tests/pot3d/build_and_run_lfortran.sh

diff --git a/tests/pot3d/build_and_run_lfortran.sh b/tests/pot3d/build_and_run_lfortran.sh
new file mode 100755
index 0000000..e604302
--- /dev/null
+++ b/tests/pot3d/build_and_run_lfortran.sh
@@ -0,0 +1,20 @@
+set -ex
+git clean -dfx
+
+if [[ "$(uname)" == "Linux" ]]; then
+  CC=gcc
+else
+  CC=clang
+fi
+
+cd src
+$CC -I$CONDA_PREFIX/include -c mpi_wrapper.c
+$FC -c mpi_c_bindings.f90
+$FC -c mpi.f90
+$FC -c psi_io.f90 --no-style-warnings --no-warnings
+$FC -c --cpp --implicit-interface pot3d.F90 --no-style-warnings --no-warnings
+$FC mpi_wrapper.o mpi_c_bindings.o mpi.o psi_io.o pot3d.o -o pot3d -L$CONDA_PREFIX/lib -lmpi -Wl,-rpath,$CONDA_PREFIX/lib
+cp pot3d ../bin/
+
+cd ..
+./validate.sh

From 0f7bb88705f91d6574fd751bccf47214571b5060 Mon Sep 17 00:00:00 2001
From: Gaurav Dhingra <gauravdhingra.gxyd@gmail.com>
Date: Tue, 18 Mar 2025 13:05:10 +0530
Subject: [PATCH 3/4] add file for build and run with LFortran compiler

---
 tests/pot3d/build_and_run_lfortran.sh | 1 -
 1 file changed, 1 deletion(-)

diff --git a/tests/pot3d/build_and_run_lfortran.sh b/tests/pot3d/build_and_run_lfortran.sh
index e604302..51b5719 100755
--- a/tests/pot3d/build_and_run_lfortran.sh
+++ b/tests/pot3d/build_and_run_lfortran.sh
@@ -1,5 +1,4 @@
 set -ex
-git clean -dfx
 
 if [[ "$(uname)" == "Linux" ]]; then
   CC=gcc

From acf6d75639c096c767b85543b9a3444aebbc8355 Mon Sep 17 00:00:00 2001
From: Gaurav Dhingra <gauravdhingra.gxyd@gmail.com>
Date: Tue, 18 Mar 2025 13:14:36 +0530
Subject: [PATCH 4/4] CI: use -O3 -march=native flags for compiling with
 GFortran

---
 .github/workflows/CI.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml
index d50fe2a..7f4e32c 100644
--- a/.github/workflows/CI.yml
+++ b/.github/workflows/CI.yml
@@ -35,7 +35,7 @@ jobs:
           cp src/mpi_c_bindings.f90 tests/pot3d/src/
           cp src/mpi_wrapper.c tests/pot3d/src/
           cd tests/pot3d
-          FC="gfortran -O3" ./build_and_run_gfortran.sh
+          FC="gfortran -O3 -march=native" ./build_and_run_gfortran.sh
 
       # build and validation without GFortran's optimization
       - name: POT3D Build and validation with GFortran without optimization (MPI only)