solid-dmft 3.2.3__tar.gz → 3.3.1__tar.gz

{solid_dmft-3.2.3 → solid_dmft-3.3.1}/MANIFEST.in

@@ -10,4 +10,6 @@ prune paper
 prune bin
 prune build
 
-global-exclude .clang-format .clang-tidy .dockerignore .gitignore CMakeLists.txt Jenkinsfile 
+global-include default.toml
+
+global-exclude .clang-format .clang-tidy .dockerignore .gitignore CMakeLists.txt Jenkinsfile

{solid_dmft-3.2.3/python/solid_dmft.egg-info → solid_dmft-3.3.1}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: solid_dmft
-Version: 3.2.3
+Version: 3.3.1
 Summary: solid_dmft: a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library
 Author-email: Alexander Hampel <ahampel@flatironinstitute.org>
 Project-URL: Homepage, https://triqs.github.io/solid_dmft
@@ -16,7 +16,7 @@ License-File: LICENSE.txt
 License-File: COPYING.txt
 Requires-Dist: numpy
 Requires-Dist: scipy
-Requires-Dist: pytest
+Requires-Dist: scikit-image
 
 ![logo_soliDMFT](https://raw.githubusercontent.com/triqs/solid_dmft/unstable/doc/logos/logo_solid_dmft.png)
 

{solid_dmft-3.2.3 → solid_dmft-3.3.1}/pyproject.toml

@@ -7,7 +7,7 @@ where = ["python"]
 
 [project]
 name = "solid_dmft"
-version = "3.2.3"
+version = "3.3.1"
 authors = [
   { name="Alexander Hampel", email="ahampel@flatironinstitute.org" }
 ]
@@ -23,7 +23,7 @@ classifiers = [
 dependencies = [
     "numpy",
     "scipy",
-    "pytest"
+    "scikit-image"
 ]
 
 [project.urls]

{solid_dmft-3.2.3 → solid_dmft-3.3.1}/python/solid_dmft/csc_flow.py

@@ -44,18 +44,18 @@ from solid_dmft.dmft_cycle import dmft_cycle
 from solid_dmft.dft_managers import vasp_manager as vasp
 from solid_dmft.dft_managers import qe_manager as qe
 
-def _run_plo_converter(general_params):
+def _run_plo_converter(general_params, dft_params):
     if not mpi.is_master_node():
         return
 
     # Checks for plo file for projectors
-    if not os.path.exists(general_params['plo_cfg']):
+    if not os.path.exists(dft_params['plo_cfg']):
         print('*** Input PLO config file not found! '
-              + 'I was looking for {} ***'.format(general_params['plo_cfg']))
+              + 'I was looking for {} ***'.format(dft_params['plo_cfg']))
         mpi.MPI.COMM_WORLD.Abort(1)
 
     # Runs plo converter
-    plo_converter.generate_and_output_as_text(general_params['plo_cfg'], vasp_dir='./')
+    plo_converter.generate_and_output_as_text(dft_params['plo_cfg'], vasp_dir='./')
     # Writes new H(k) to h5 archive
     converter = VaspConverter(filename=general_params['seedname'])
     converter.convert_dft_input()
@@ -190,7 +190,7 @@ def _full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=
             vasp.run_charge_update()
 
         if dft_params['projector_type'] == 'plo':
-            _run_plo_converter(general_params)
+            _run_plo_converter(general_params, dft_params)
             irred_indices = None
         elif dft_params['projector_type'] == 'w90':
             _run_wannier90(general_params, dft_params)
@@ -227,7 +227,7 @@ def _full_vasp_run(general_params, dft_params, initial_run, n_iter_dft=1, sum_k=
 
 
 # Main CSC flow method
-def csc_flow_control(general_params, solver_params, dft_params, advanced_params):
+def csc_flow_control(general_params, solver_params, dft_params, gw_params, advanced_params):
     """
     Function to run the csc cycle. It writes and removes the vasp.lock file to
     start and stop Vasp, run the converter, run the dmft cycle and abort the job
@@ -241,6 +241,8 @@ def csc_flow_control(general_params, solver_params, dft_params, advanced_params)
         solver parameters as a dict
     dft_params : dict
         dft parameters as a dict
+    gw_params : dict
+        gw parameters as a dict
     advanced_params : dict
         advanced parameters as a dict
     """
@@ -321,8 +323,8 @@ def csc_flow_control(general_params, solver_params, dft_params, advanced_params)
 
         ############################################################
         # run the dmft_cycle
-        is_converged, sum_k = dmft_cycle(general_params, solver_params, advanced_params,
-                                         dft_params, iter_one_shot, irred_indices, dft_energy)
+        is_converged, sum_k = dmft_cycle(general_params, solver_params, advanced_params, dft_params,
+                                         gw_params, iter_one_shot, irred_indices, dft_energy)
         ############################################################
 
         iter_dmft += iter_one_shot