Release v0.6.2

.github/workflows/build_and_test.yaml

@@ -33,7 +33,7 @@ jobs:
         uses: actions/checkout@v6
 
       - name: Set up pixi
-        uses: prefix-dev/setup-pixi@v0.9.3
+        uses: prefix-dev/setup-pixi@v0.9.4
         with:
           environments: dashboard
 
@@ -46,17 +46,17 @@ jobs:
           cmake --version
           cmake -DCMAKE_BUILD_TYPE=Release -DCMAKE_EXPORT_COMPILE_COMMANDS=ON ..
 
-      - uses: actions/upload-artifact@v5
+      - uses: actions/upload-artifact@v7
         if: failure()
         with:
           name: ${{ format('Ubuntu {0}', matrix.UBUNTU_VERSION) }} CMakeCache
           path: ${{ env.FANS_BUILD_DIR }}/CMakeCache.txt
-      - uses: actions/upload-artifact@v5
+      - uses: actions/upload-artifact@v7
         if: failure()
         with:
           name: ${{ format('Ubuntu {0}', matrix.UBUNTU_VERSION) }} CMakeLogs
           path: '${{ env.FANS_BUILD_DIR }}/CMakeFiles/*.log'
-      - uses: actions/upload-artifact@v5
+      - uses: actions/upload-artifact@v7
         if: failure()
         with:
           name: ${{ format('Ubuntu {0}', matrix.UBUNTU_VERSION) }} CompileCommands
@@ -75,7 +75,7 @@ jobs:
         run: |
           su -c "ctest" ${{ env.FANS_MPI_USER }}
 
-      - uses: actions/upload-artifact@v5
+      - uses: actions/upload-artifact@v7
         if: failure()
         with:
           name: ${{ format('Ubuntu {0}', matrix.UBUNTU_VERSION) }} CTest logs
@@ -87,7 +87,7 @@ jobs:
       - name: Run pytest checks on HDF5 output
         run: pixi run -e dashboard pytest
 
-      - uses: actions/upload-artifact@v5
+      - uses: actions/upload-artifact@v7
         if: failure()
         with:
           name: ${{ format('Ubuntu {0}', matrix.UBUNTU_VERSION) }} PyTest logs

.github/workflows/docker.yaml

@@ -15,19 +15,19 @@ jobs:
         uses: actions/checkout@v6
 
       - name: Set up QEMU
-        uses: docker/setup-qemu-action@v3
+        uses: docker/setup-qemu-action@v4
 
       - name: Set up Docker Buildx
-        uses: docker/setup-buildx-action@v3
+        uses: docker/setup-buildx-action@v4
 
       - name: Login to DockerHub
-        uses: docker/login-action@v3
+        uses: docker/login-action@v4
         with:
           username: ${{ secrets.DOCKERHUB_USERNAME }}
           password: ${{ secrets.DOCKERHUB_TOKEN }}
 
       - name: Build and push fans-ci image
-        uses: docker/build-push-action@v6
+        uses: docker/build-push-action@v7
         with:
           context: ${{ github.workspace }}
           file: docker/Dockerfile
@@ -42,7 +42,7 @@ jobs:
           build-args: UBUNTU_VERSION=${{ matrix.ubuntu-version }}
 
       - name: Build and push fans-dev image
-        uses: docker/build-push-action@v6
+        uses: docker/build-push-action@v7
         with:
           context: ${{ github.workspace }}
           file: docker/Dockerfile

.github/workflows/pixi_build.yaml

@@ -23,20 +23,20 @@ jobs:
         uses: actions/checkout@v6
 
       - name: Set up pixi
-        uses: prefix-dev/setup-pixi@v0.9.3
+        uses: prefix-dev/setup-pixi@v0.9.4
         with:
           environments: default
 
       - name: Run pytest checks on HDF5 output
         run: pixi run test
 
       - name: Upload test logs
-        uses: actions/upload-artifact@v5
+        uses: actions/upload-artifact@v7
         with:
           name: ${{ matrix.os }} test-logs
           path: test/output/*.log
 
-      - uses: actions/upload-artifact@v5
+      - uses: actions/upload-artifact@v7
         if: failure()
         with:
           name: ${{ matrix.os }} PyTest logs

CHANGELOG.md

@@ -1,5 +1,9 @@
 # FANS Changelog
 
+## v0.6.2
+
+- Fix bug demanding a leading slash in the datasetname and exiting ungracefully [#123](https://github.com/DataAnalyticsEngineering/FANS/pull/123)
+
 ## v0.6.1
 
 - Adds support to write integration point data to disk [#117](https://github.com/DataAnalyticsEngineering/FANS/pull/117)

CMakeLists.txt

@@ -5,7 +5,7 @@ cmake_minimum_required(VERSION 3.21)
 # ##############################################################################
 
 project(FANS
-        VERSION 0.6.1
+        VERSION 0.6.2
         LANGUAGES C CXX
 )
 

include/reader.h

@@ -30,6 +30,9 @@ class Reader {
     json             materialProperties;
     double           TOL;
     json             errorParameters;
+    int              ls_max_iter{5};
+    double           ls_tol{1e-2};
+    bool             extrapolate_displacement{true};
     json             microstructure;
     int              n_it;
     vector<LoadCase> load_cases;

include/solver.h

@@ -702,7 +702,6 @@ void Solver<howmany, n_str>::postprocess(Reader &reader, int load_idx, int time_
         }
         reader.writeData("homogenized_tangent", load_idx, time_idx, homogenized_tangent.data(), dims, 2);
     }
-    extrapolateDisplacement(); // prepare v_u for next time step
 }
 
 template <int howmany, int n_str>

include/solverCG.h

@@ -23,6 +23,7 @@ class SolverCG : public Solver<howmany, n_str> {
     RealArray s_real;
     RealArray d_real;
     RealArray rnew_real;
+    double    alpha_warm{0.1};
 
     void   internalSolve();
     void   LineSearchSecant();
@@ -64,6 +65,7 @@ void SolverCG<howmany, n_str>::internalSolve()
         printf("\n# Start FANS - Conjugate Gradient Solver \n");
 
     bool islinear = this->matmanager->all_linear;
+    alpha_warm    = 0.1;
 
     s_real.setZero();
     d_real.setZero();
@@ -117,33 +119,44 @@ void SolverCG<howmany, n_str>::internalSolve()
 template <int howmany, int n_str>
 void SolverCG<howmany, n_str>::LineSearchSecant()
 {
-    double err       = 10.0;
-    int    MaxIter   = 5;
-    double tol       = 1e-2;
-    int    _iter     = 0;
-    double alpha_new = 0.0001;
-    double alpha_old = 0;
-
-    double r1pd;
-    double rpd = dotProduct(v_r_real, d_real);
+    double       err        = 10.0;
+    const int    MaxIter    = this->reader.ls_max_iter;
+    const double tol        = this->reader.ls_tol;
+    int          _iter      = 0;
+    double       alpha_prev = 0.0;
+    double       alpha_curr = alpha_warm;
 
-    while (((_iter < MaxIter) && (err > tol))) {
+    double rpd = dotProduct(v_r_real, d_real);
+    v_u_real += d_real * alpha_curr;
+    this->updateMixedBC();
+    this->template compute_residual<0>(rnew_real, v_u_real);
+    double r1pd = dotProduct(rnew_real, d_real);
+
+    double denom, alpha_next;
+    while (_iter < MaxIter && err > tol) {
+        denom = r1pd - rpd;
+        if (fabs(denom) < 1e-14 * (fabs(r1pd) + fabs(rpd)))
+            break;
+
+        alpha_next = alpha_curr - r1pd * (alpha_curr - alpha_prev) / denom;
+        if (alpha_next <= 0.0)
+            alpha_next = 0.5 * (alpha_prev + alpha_curr);
+        err = fabs(alpha_next - alpha_curr);
+
+        v_u_real += d_real * (alpha_next - alpha_curr);
+        alpha_prev = alpha_curr;
+        rpd        = r1pd;
+        alpha_curr = alpha_next;
+        _iter++;
 
-        v_u_real += d_real * (alpha_new - alpha_old);
         this->updateMixedBC();
         this->template compute_residual<0>(rnew_real, v_u_real);
         r1pd = dotProduct(rnew_real, d_real);
-
-        alpha_old = alpha_new;
-        alpha_new *= rpd / (rpd - r1pd);
-
-        err = fabs(alpha_new - alpha_old);
-        _iter++;
     }
-    v_u_real += d_real * (alpha_new - alpha_old);
-    v_r_real = rnew_real;
+    alpha_warm = (_iter == MaxIter && err > tol) ? 0.1 : alpha_curr;
+    v_r_real   = rnew_real;
     if (this->world_rank == 0)
-        printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_new, err);
+        printf("line search iter %i, alpha %f - error %e - ", _iter, alpha_curr, err);
 }
 
 template <int howmany, int n_str>