Merge branch 'master' into new/flare-interface

Author: mesonepigreco

.github/workflows/python-testsuite.yml

@@ -20,7 +20,7 @@ jobs:
 
     services:
       rabbitmq:
-          image: rabbitmq:latest
+          image: rabbitmq:3.12-management
           ports:
           -   5672:5672
 

Modules/SchaMinimizer.py

@@ -634,7 +634,7 @@ def minimization_step(self, custom_function_gradient = None, timer=None):
 
             # Update the structure
             if self.minim_struct:
-                self.dyn.structure.coords[:,:] = new_struct
+                self.dyn.structure.coords[:,:] = np.real(new_struct)
 
             # Check if we must enforce the symmetries and the sum rule:
             if self.enforce_sum_rule and (not self.neglect_symmetries):

meson.build

@@ -1,6 +1,6 @@
 project('python-sscha',
   ['c','fortran'],
-  version : '1.6.0',
+  version : '1.6.1',
   license: 'GPL',
   meson_version: '>= 1.1.0', # <- set min version of meson.
   default_options : [
@@ -34,8 +34,18 @@ project('python-sscha',
     blas_dep = mkl_dep
     lapack_dep = mkl_dep
   else
-    lapack_dep = dependency('lapack', required: true)
-    blas_dep = dependency('blas', required: true)
+    lapack_dep = dependency('lapack', required: false)
+    blas_dep = dependency('blas', required: false)
+
+    if not lapack_dep.found()
+      lapack_lib = fc.find_library('lapack', required: true)
+      lapack_dep = declare_dependency(dependencies: lapack_lib)
+    endif
+
+    if not blas_dep.found()
+      blas_lib = fc.find_library('blas', required: true)
+      blas_dep = declare_dependency(dependencies: blas_lib)
+    endif
   endif
 
   # Look for the OpenMP library if it is needed for parallelization.

pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "mesonpy"
 
 [project]
 name = "python-sscha"
-version = "1.6.0"
+version = "1.6.1"
 description = "Python implementation of the sscha code"
 authors = [{name = "Lorenzo Monacelli"}] # Put here email
 readme = "README.md"

pytest.ini

@@ -0,0 +1,4 @@
+[pytest]
+markers =
+    julia: tests requiring the Julia Fourier backend
+    release: long-running tests excluded from normal CI