Fix typos

pseudo_dojo/core/pseudos.py

@@ -305,7 +305,7 @@ def get_dojo_dataframe(self, **kwargs):
         from pseudo_dojo.core.dojoreport import DojoDataFrame
         return DojoDataFrame(rows, index=names), errors
 
-    def get_dfgbrv_dataframe(self):
+    def get_dfgbrv_dataframe(self, raise_if_none_dojoreport=False):
         """
         Build and return a pandas :class:`DataFrame` in the form.
 
@@ -314,6 +314,10 @@ def get_dfgbrv_dataframe(self):
             ...
 
         where `gbrv_bcc` and `gbrv_fcc` are the relative errors (in percentage) wrt the AE calculations.
+
+	Args:
+	    raise_if_none_dojoreport: If True, a ValueError is raised if one of the pseudo does not
+                have the dojo_report else a warning is emitted.
         """
         _TRIALS2KEY = {
             "deltafactor": "dfact_meV",
@@ -324,8 +328,15 @@ def get_dfgbrv_dataframe(self):
         rows = []
         for p in self:
             # Extract the dojo_report
-            report = p.dojo_report
+	    if not p.has_dojo_report:
+		msg = "%s does not have the dojo_report" % p.filepath
+		if not raise_if_none_dojoreport:
+		    logger.warning(msg)
+                    continue
+		else:
+		    raise ValueError(msg)
 
+            report = p.dojo_report
             row = dict(basename=p.basename, symbol=p.symbol, md5=p.md5)
 
             for trial, key in _TRIALS2KEY.items():

pseudo_dojo/scripts/dojorun.py

@@ -28,7 +28,7 @@ def build_flow(pseudo, options):
     print(pseudo)
 
     if options.soc and not pseudo.supports_soc:
-        raise TypeError("SOC is on but pseudo does not support spin-orbit couplit")
+        raise TypeError("SOC is on but pseudo does not support spin-orbit coupling")
 
     if not options.soc and pseudo.supports_soc and pseudo.path.endswith("psp8"):
         cprint("[STRANGE]: Your psp8 pseudo supports SOC but options.soc is off", "magenta")

pseudo_dojo/tests/tests_dojotables.py

@@ -19,6 +19,7 @@ def test_official_tables(self):
         print("All dojo tables", dojo_tables)
         print("Table names", dojo_tables.keys())
         print("available XC functionals", dojo_tables.available_xcs)
+        assert "PBE" in dojo_tables.available_xcs
 
         # Can select tables by XC and or PP type.
         print("all_nctables:", dojo_tables.all_nctables())
@@ -46,6 +47,7 @@ def test_official_tables(self):
         if retcode:
             raise RuntimeError("dojo_find_errors returned errors. Check djson files.")
 
+        # md5 values should be unique.
         retcode  = 0
         md5_pseudo = {} 
         for table in dojo_tables.values():
@@ -94,11 +96,11 @@ def test_official_tables(self):
         assert retcode
 
         # Programmatic interface to extract pseudos.
-        assert (p.isnc and p.symbol == "Si" and p.xc == "PBE" for p in
-                dojo_tables.select_nc_pseudos("Si", xc="PBE"))
+        assert (all(p.isnc and p.symbol == "Si" and p.xc == "PBE" for p in
+                dojo_tables.select_nc_pseudos("Si", xc="PBE")))
 
-        assert (p.ispaw and p.symbol == "Al" and p.xc == "PW" for p in
-                dojo_tables.select_paw_pseudos("Al", xc="PW"))
+        assert (all(p.ispaw and p.symbol == "Al" and p.xc == "PW" for p in
+                dojo_tables.select_paw_pseudos("Al", xc="PW")))
 
         # Plots
         #dojo_tables.plot_numpseudos()