Merge remote-tracking branch 'upstream/master'

Author: jmmshn

atomate/__init__.py

@@ -1 +1 @@
-__version__ = "0.8.5"
+__version__ = "0.8.7"

atomate/vasp/firetasks/run_calc.py

@@ -204,7 +204,8 @@ def run_task(self, fw_spec):
         c.run()
 
         if os.path.exists(zpath("custodian.json")):
-            return FWAction(stored_data=loadfn(zpath("custodian.json")))
+            stored_custodian_data = {"custodian": loadfn(zpath("custodian.json"))}
+            return FWAction(stored_data=stored_custodian_data)
 
 
 @explicit_serialize

atomate/vasp/workflows/base/library/bandstructure_no_opt.yaml

@@ -0,0 +1,12 @@
+# A typical band structure
+# Author: Alex Ganose ([email protected])
+fireworks:
+- fw: atomate.vasp.fireworks.core.StaticFW
+- fw: atomate.vasp.fireworks.core.NonSCFFW
+  params:
+    parents: 0
+    mode: uniform
+- fw: atomate.vasp.fireworks.core.NonSCFFW
+  params:
+    parents: 0
+    mode: line

atomate/vasp/workflows/presets/core.py

@@ -53,6 +53,29 @@ def wf_bandstructure(structure, c=None):
 
     return wf
 
+
+def wf_bandstructure_no_opt(structure, c=None):
+
+    c = c or {}
+    vasp_cmd = c.get("VASP_CMD", VASP_CMD)
+    db_file = c.get("DB_FILE", DB_FILE)
+
+    wf = get_wf(structure, "bandstructure_no_opt.yaml",
+                vis=MPStaticSet(structure, force_gamma=True),
+                common_params={"vasp_cmd": vasp_cmd, "db_file": db_file})
+
+    wf = add_common_powerups(wf, c)
+
+    if c.get("SMALLGAP_KPOINT_MULTIPLY", SMALLGAP_KPOINT_MULTIPLY):
+        wf = add_small_gap_multiply(wf, 0.5, 5, "static")
+        wf = add_small_gap_multiply(wf, 0.5, 5, "nscf")
+
+    if c.get("ADD_WF_METADATA", ADD_WF_METADATA):
+        wf = add_wf_metadata(wf, structure)
+
+    return wf
+
+
 def wf_bandstructure_hse(structure, c=None):
 
     c = c or {}