Feature/kkr bdg workflow

.gitignore

@@ -142,3 +142,5 @@ pip-wheel-metadata/
 poetry.lock
 publish_to_pypi.sh
 secrets.tar.gz
+run_bdg_test.py
+test_bdg_compare.py

aiida_kkr/parsers/kkr.py

@@ -112,8 +112,8 @@ def parse(self, debug=False, **kwargs):
         outfile_2_name = KkrCalculation._OUTPUT_2
         if outfile_2_name not in out_folder.list_object_names():
             if not only_000_present:
-                file_errors.append((1 + self.icrit, f'Critical error! OUTPUT_2 not found {outfile_2_name}'))
-                outfile_2_name = None
+                file_errors.append((2, f'Warning! OUTPUT_2 not found {outfile_2_name}, using OUTPUT_000 instead'))
+                outfile_2_name = outfile_000_name
             else:
                 outfile_2_name = outfile_000_name
         potfile_out_name = KkrCalculation._OUT_POTENTIAL

aiida_kkr/workflows/__init__.py

@@ -17,3 +17,4 @@
 from .jijs import kkr_jij_wc
 from .imp_BdG import kkrimp_BdG_wc
 from .kkr_STM import kkr_STM_wc
+from .kkr_bdg_wc import kkr_bdg_wc

examples/Test_kkr_bdg_wc.ipynb

@@ -0,0 +1,137 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "5f8248b7-e075-4c0b-8710-bccf039f7d30",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "load_profile()\n",
+    "\n",
+    "from aiida.orm import Dict, load_node, load_code\n",
+    "from aiida.orm import StructureData, InstalledCode, Computer\n",
+    "from aiida.engine import submit\n",
+    "from aiida_kkr.workflows.kkr_scf import kkr_scf_wc\n",
+    "from aiida_kkr.workflows.kkr_bdg_wc import kkr_bdg_wc\n",
+    "import numpy as np\n",
+    "\n",
+    "# struc = load_node('95fdec5c-17bf-4894-9867-d3031531e11e')\n",
+    "struc = StructureData(cell=np.array([[0.5, 0.5, -0.5], [0.5, -0.5, 0.5], [-0.5, 0.5, 0.5]])*3.3)\n",
+    "struc.append_atom(position=[0,0,0], symbols='Nb')\n",
+    "struc.label = 'Nb_bulk'\n",
+    "struc.description = 'bcc Nb bulk structure'\n",
+    "\n",
+    "\n",
+    "voro_code    = load_code('voronoi_3.5_AMD@iffslurm')         \n",
+    "kkr_code     = load_code('kkrhost_BdG_AMD@iffslurm')\n",
+    "kkr_bdg_code = load_code('kkrhost_BdG_AMD@iffslurm')\n",
+    "\n",
+    "\n",
+    "options = Dict(dict={\n",
+    "    'withmpi': True,\n",
+    "    'resources': {'num_machines': 1, 'tot_num_mpiprocs': 32},\n",
+    "    'queue_name': 'th1-2020-32',\n",
+    "    'max_wallclock_seconds': 3600 * 12,\n",
+    "})\n",
+    "\n",
+    "calc_params = Dict(dict={\n",
+    "    'LMAX': 2,\n",
+    "    'NSPIN': 1,\n",
+    "    'RMAX': 10.0,\n",
+    "    'GMAX': 100.0,\n",
+    "})\n",
+    "# SCF workflow settings\n",
+    "scf_settings_dict = kkr_scf_wc.get_wf_defaults(silent=True)[0]\n",
+    "scf_settings_dict['mag_init']  = False\n",
+    "scf_settings_dict['check_dos'] = False\n",
+    "scf_settings_dict['nsteps']    = 100 \n",
+    "scf_settings_dict['convergence_setting_coarse'] = scf_settings_dict['convergence_setting_fine']\n",
+    "wf_params = Dict(dict=scf_settings_dict)\n",
+    "# Semi-circle settings\n",
+    "semi_circle_settings = Dict(dict={\n",
+    "    'USE_SEMI_CIRCLE_CONTOUR':   True,\n",
+    "    'IM_E_CIRC_MIN':             5e-5,\n",
+    "    'NPT1':                      32,\n",
+    "    'MAX_NUM_KMESH':             4,\n",
+    "    'BZDIVIDE':                  [100, 100, 100],\n",
+    "    'RCLUSTZ':                   3.5,\n",
+    "    'NSTEPS':                    200,\n",
+    "    'IMIX':                      4,\n",
+    "    'DISABLE_CHARGE_NEUTRALITY': True,\n",
+    "    'RUNOPT':                    ['NEWSOSOL'],\n",
+    "    'R_LOG':                     0.6,\n",
+    "    'NPAN_EQ':                   7,\n",
+    "    'NPAN_LOG':                  18,\n",
+    "    'NCHEB':                     12,\n",
+    "    'DECOUPLE_SPIN_CHEBY':       True,\n",
+    "})\n",
+    "\n",
+    "# BdG settings \n",
+    "bdg_init_settings = Dict(dict={\n",
+    "    'NSTEPS':              1,\n",
+    "    'use_BdG':             True,\n",
+    "    'Delta_BdG':           5e-4,\n",
+    "    'use_e_symm_BdG':      True,\n",
+    "    'at_scale_BdG':        [1.0 for _ in struc.sites],\n",
+    "})\n",
+    "\n",
+    "bdg_settings = Dict(dict={\n",
+    "    'NSTEPS':                    200,\n",
+    "    'NSIMPLEMIXFIRST':           25,\n",
+    "    'at_scale_BdG':              [1.0],\n",
+    "    'lambda_BdG':                0.025,\n",
+    "    'mixfac_BdG':                0.3,\n",
+    "    'Ninit_Broyden_BdG':         5,\n",
+    "    'IMIX':                      4,\n",
+    "})\n",
+    "\n",
+    "\n",
+    "builder = kkr_bdg_wc.get_builder()\n",
+    "builder.structure            = struc\n",
+    "builder.voronoi              = voro_code\n",
+    "builder.kkr                  = kkr_code\n",
+    "builder.kkr_bdg              = kkr_bdg_code\n",
+    "builder.calc_parameters      = calc_params\n",
+    "builder.semi_circle_settings = semi_circle_settings\n",
+    "builder.bdg_init_settings    = bdg_init_settings\n",
+    "builder.bdg_settings         = bdg_settings\n",
+    "builder.options              = options\n",
+    "builder.wf_parameters        = wf_params\n",
+    "\n",
+    "node = submit(builder)\n",
+    "print(f'Submitted: {node.pk}')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "c43c2532-1271-4063-87f0-47214655c942",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "AiiDA",
+   "language": "python",
+   "name": "aiida"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.12.9"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

pyproject.toml

@@ -123,6 +123,7 @@ include-package-data = false
 "kkr.jij" = "aiida_kkr.workflows.jijs:kkr_jij_wc"
 "kkr.combine_imp" = "aiida_kkr.workflows._combine_imps:combine_imps_wc"
 "kkr.STM" = "aiida_kkr.workflows.kkr_STM:kkr_STM_wc"
+"kkr.bdg" = "aiida_kkr.workflows.kkr_bdg_wc:kkr_bdg_wc"
 
 [tool.setuptools.packages.find]
 namespaces = false