Using xsf and premitive check

Author: unkcpz

aiida_sssp_workflow/protocol/delta.yml

@@ -23,7 +23,7 @@ test:
     scale_count: 5
     scale_increment: 0.02
     configurations:
-        - XO
+        - XO2
         - BCC
 
 opsp:

aiida_sssp_workflow/statics/acwf-verification_unaries-set2_structures.aiida

@@ -136,7 +136,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "cif_typical_folder = os.path.abspath(\"./cif/typical/\")\n",
+    "cif_typical_folder = os.path.abspath(\"./structures/typical/\")\n",
     "\n",
     "sgn_t = {\n",
     "    \"229\": \"BCC\",\n",
@@ -184,8 +184,8 @@
     "    if e in NO_TYPICAL_CONF_ELEMENTS:\n",
     "        # we don't have At in typical\n",
     "        d[e] = {\n",
-    "            \"bands\": f\"unaries/{e}_FCC.cif\",\n",
-    "            \"convergence\": f\"unaries/{e}_FCC.cif\",\n",
+    "            \"bands\": f\"unaries/{e}-FCC.xsf\",\n",
+    "            \"convergence\": f\"unaries/{e}-FCC.xsf\",\n",
     "        }\n",
     "        continue\n",
     "\n",
@@ -194,8 +194,8 @@
     "        # The paper \"Dissertation, Philipps-Universität Marburg, 2022. DOI: 10.13140/RG.2.2.28627.25121\"\n",
     "        # use FCC for all actinides.\n",
     "        d[e] = {\n",
-    "            \"bands\": f\"unaries/{e}_FCC.cif\",\n",
-    "            \"convergence\": f\"unaries/{e}_FCC.cif\",\n",
+    "            \"bands\": f\"unaries/{e}-FCC.xsf\",\n",
+    "            \"convergence\": f\"unaries/{e}-FCC.xsf\",\n",
     "        }\n",
     "        continue\n",
     "\n",

aiida_sssp_workflow/statics/generatecif.ipynb

@@ -17,8 +17,8 @@
         "convergence": "typical/As.cif"
     },
     "At": {
-        "bands": "unaries/At_FCC.cif",
-        "convergence": "unaries/At_FCC.cif"
+        "bands": "unaries/At-FCC.xsf",
+        "convergence": "unaries/At-FCC.xsf"
     },
     "Au": {
         "bands": "typical/Au.cif",
@@ -345,71 +345,71 @@
         "convergence": "typical/Zr.cif"
     },
     "Ac": {
-        "bands": "unaries/Ac_FCC.cif",
-        "convergence": "unaries/Ac_FCC.cif"
+        "bands": "unaries/Ac-FCC.xsf",
+        "convergence": "unaries/Ac-FCC.xsf"
     },
     "Th": {
-        "bands": "unaries/Th_FCC.cif",
-        "convergence": "unaries/Th_FCC.cif"
+        "bands": "unaries/Th-FCC.xsf",
+        "convergence": "unaries/Th-FCC.xsf"
     },
     "Pa": {
-        "bands": "unaries/Pa_FCC.cif",
-        "convergence": "unaries/Pa_FCC.cif"
+        "bands": "unaries/Pa-FCC.xsf",
+        "convergence": "unaries/Pa-FCC.xsf"
     },
     "U": {
-        "bands": "unaries/U_FCC.cif",
-        "convergence": "unaries/U_FCC.cif"
+        "bands": "unaries/U-FCC.xsf",
+        "convergence": "unaries/U-FCC.xsf"
     },
     "Np": {
-        "bands": "unaries/Np_FCC.cif",
-        "convergence": "unaries/Np_FCC.cif"
+        "bands": "unaries/Np-FCC.xsf",
+        "convergence": "unaries/Np-FCC.xsf"
     },
     "Pu": {
-        "bands": "unaries/Pu_FCC.cif",
-        "convergence": "unaries/Pu_FCC.cif"
+        "bands": "unaries/Pu-FCC.xsf",
+        "convergence": "unaries/Pu-FCC.xsf"
     },
     "Am": {
-        "bands": "unaries/Am_FCC.cif",
-        "convergence": "unaries/Am_FCC.cif"
+        "bands": "unaries/Am-FCC.xsf",
+        "convergence": "unaries/Am-FCC.xsf"
     },
     "Cm": {
-        "bands": "unaries/Cm_FCC.cif",
-        "convergence": "unaries/Cm_FCC.cif"
+        "bands": "unaries/Cm-FCC.xsf",
+        "convergence": "unaries/Cm-FCC.xsf"
     },
     "Bk": {
-        "bands": "unaries/Bk_FCC.cif",
-        "convergence": "unaries/Bk_FCC.cif"
+        "bands": "unaries/Bk-FCC.xsf",
+        "convergence": "unaries/Bk-FCC.xsf"
     },
     "Cf": {
-        "bands": "unaries/Cf_FCC.cif",
-        "convergence": "unaries/Cf_FCC.cif"
+        "bands": "unaries/Cf-FCC.xsf",
+        "convergence": "unaries/Cf-FCC.xsf"
     },
     "Es": {
-        "bands": "unaries/Es_FCC.cif",
-        "convergence": "unaries/Es_FCC.cif"
+        "bands": "unaries/Es-FCC.xsf",
+        "convergence": "unaries/Es-FCC.xsf"
     },
     "Fm": {
-        "bands": "unaries/Fm_FCC.cif",
-        "convergence": "unaries/Fm_FCC.cif"
+        "bands": "unaries/Fm-FCC.xsf",
+        "convergence": "unaries/Fm-FCC.xsf"
     },
     "Md": {
-        "bands": "unaries/Md_FCC.cif",
-        "convergence": "unaries/Md_FCC.cif"
+        "bands": "unaries/Md-FCC.xsf",
+        "convergence": "unaries/Md-FCC.xsf"
     },
     "No": {
-        "bands": "unaries/No_FCC.cif",
-        "convergence": "unaries/No_FCC.cif"
+        "bands": "unaries/No-FCC.xsf",
+        "convergence": "unaries/No-FCC.xsf"
     },
     "Lr": {
-        "bands": "unaries/Lr_FCC.cif",
-        "convergence": "unaries/Lr_FCC.cif"
+        "bands": "unaries/Lr-FCC.xsf",
+        "convergence": "unaries/Lr-FCC.xsf"
     },
     "Fr": {
-        "bands": "unaries/Fr_FCC.cif",
-        "convergence": "unaries/Fr_FCC.cif"
+        "bands": "unaries/Fr-FCC.xsf",
+        "convergence": "unaries/Fr-FCC.xsf"
     },
     "Ra": {
-        "bands": "unaries/Ra_FCC.cif",
-        "convergence": "unaries/Ra_FCC.cif"
+        "bands": "unaries/Ra-FCC.xsf",
+        "convergence": "unaries/Ra-FCC.xsf"
     }
 }