ntypesp --> n_elements + fetch PAW pseudos from abinit.github.io

abipy/abio/inputs.py

@@ -472,7 +472,7 @@ def enforce_znucl_and_typat(self, znucl, typat):
         if len(typat) != len(self.structure):
             raise ValueError("typat contains %d entries while it should be natom: %d" % (len(typat), len(self.structure)))
 
-        ntypat = self.structure.ntypesp
+        ntypat = self.structure.n_elems
         if len(znucl) != ntypat:
             raise ValueError("znucl contains %d entries while it should be ntypat: %d" % (len(znucl), ntypat))
 

abipy/core/structure.py

@@ -2738,7 +2738,7 @@ def structure2siesta(structure: Structure, verbose=0) -> str:
     lines = []
     app = lines.append
     app("NumberOfAtoms %d" % len(structure))
-    app("NumberOfSpecies %d" % structure.ntypesp)
+    app("NumberOfSpecies %d" % structure.n_elems)
 
     if verbose:
         app("# The species number followed by the atomic number, and then by the desired label")

abipy/dfpt/phonons.py

@@ -1627,7 +1627,7 @@ def plot_fatbands(self, use_eigvec=True, units="eV", colormap="jet", phdos_file=
         """
         lw = kwargs.pop("lw", 2)
         factor = abu.phfactor_ev2units(units)
-        ntypat = self.structure.ntypesp
+        ntypat = self.structure.n_elems
 
         # Prepare PJDOS.
         close_phdos_file = False
@@ -1768,7 +1768,7 @@ def plotly_fatbands(self, use_eigvec=True, units="eV", colormap="G10", phdos_fil
         """
         lw = kwargs.pop("lw", 2)
         factor = abu.phfactor_ev2units(units)
-        ntypat = self.structure.ntypesp
+        ntypat = self.structure.n_elems
 
         # Prepare PJDOS.
         close_phdos_file = False
@@ -2059,7 +2059,7 @@ def plot_phdispl(self, qpoint, cart_dir=None, use_reduced_coords=False, ax=None,
 
         ax, fig, plt = get_ax_fig_plt(ax=ax)
         cmap = plt.get_cmap(colormap)
-        ntypat = self.structure.ntypesp
+        ntypat = self.structure.n_elems
 
         if is_non_analytical_direction:
             ax.set_title("q-direction = %s" % repr(qpoint), fontsize=fontsize)
@@ -3844,7 +3844,7 @@ def plot_pjdos_cartdirs_type(self, units="eV", stacked=True, colormap="jet", alp
         Returns: |matplotlib-Figure|.
         """
         lw = kwargs.pop("lw", 2)
-        ntypat = self.structure.ntypesp
+        ntypat = self.structure.n_elems
         factor = abu.phfactor_ev2units(units)
 
         # Three rows for each direction.
@@ -3913,7 +3913,7 @@ def plot_pjdos_cartdirs_site(self, view="inequivalent", units="eV", stacked=True
         """
         # Define num_plots and ax2atom depending on view.
         factor = abu.phfactor_ev2units(units)
-        #natom, ntypat = len(self.structure), self.structure.ntypesp
+        #natom, ntypat = len(self.structure), self.structure.n_elems
         lw = kwargs.pop("lw", 2)
 
         # Select atoms.

abipy/flowtk/psrepos.py

@@ -431,8 +431,8 @@ class JthRepo(PseudosRepo):
     def from_abinit_website(cls, xc_name: str, relativity_type: str, version: str) -> JthRepo:
         # https://www.abinit.org/ATOMICDATA/JTH-LDA-atomicdata.tar.gz
         # ATOMPAW-LDA-JTHv0.4
-        url = f"https://www.abinit.org/ATOMICDATA/JTH-{xc_name}-atomicdata.tar.gz"
-        #url = f"https://abinit.github.io/abinit_web/ATOMICDATA/JTH-{xc_name}-atomicdata.tar.gz"  # TODO New url
+        #url = f"https://www.abinit.org/ATOMICDATA/JTH-{xc_name}-atomicdata.tar.gz"
+        url = f"https://abinit.github.io/abinit_web/ATOMICDATA/JTH-{xc_name}-atomicdata.tar.gz"  # TODO New url
         return cls(cls.ps_generator, xc_name, relativity_type, cls.project_name, version, url)
 
     @property

abipy/flowtk/tasks.py

@@ -631,8 +631,17 @@ def from_user_config(cls) -> TaskManager:
         #    return _USER_CONFIG_TASKMANAGER
 
         # Try in the current directory then in user configuration directory.
-        path = os.path.join(os.getcwd(), cls.YAML_FILE)
-        if not os.path.exists(path):
+        try:
+            cwd = os.getcwd()
+        except FileNotFoundError:
+            # This error is triggered when running pytes with workers.
+            cwd = None
+
+        if cwd is not None:
+            path = os.path.join(cwd, cls.YAML_FILE)
+            if not os.path.exists(path):
+                path = os.path.join(cls.USER_CONFIG_DIR, cls.YAML_FILE)
+        else:
             path = os.path.join(cls.USER_CONFIG_DIR, cls.YAML_FILE)
 
         if not os.path.exists(path):