Require pymatgen 2018.7.15

abipy/flowtk/tasks.py

@@ -1,3 +1,41 @@
 from __future__ import print_function, division, unicode_literals, absolute_import
 
 from pymatgen.io.abinit.tasks import *
+
+
+class BoxcuttedPhononTask(PhononTask):
+    """
+    This task compute phonons with a two-step algorithm.
+    The first DFPT run is done with low-accuracy settings for boxcutmin and ecut
+    The second DFPT run uses boxcutmin 2.0 and normal ecut and restarts from
+    the 1WFK file generated previously.
+    """
+    @classmethod
+    def patch_flow(cls, flow):
+        for task in flow.iflat_tasks():
+            if isinstance(task, PhononTask): task.__class__ = cls
+
+    def setup(self):
+        super(BoxcuttedPhononTask, self).setup()
+        self.final_dfp_done = False if not hasattr(self, "final_dfp_done") else self.final_dfp_done
+        if not self.final_dfp_done:
+            # First run: use boxcutmin 1.5 and low-accuracy hints (assume pseudos with hints).
+            pseudos = self.input.pseudos
+            ecut = max(p.hint_for_accuracy("low").ecut for p in pseudos)
+            pawecutdg = max(p.hint_for_accuracy("low").pawecutdg for p in pseudos) if self.input.ispaw else None
+            self.set_vars(boxcutmin=1.5, ecut=ecut, pawecutdg=pawecutdg, prtwf=1)
+
+    def _on_ok(self):
+        results = super(BoxcuttedPhononTask, self)._on_ok()
+        if not self.final_dfp_done:
+            # Second run: use exact box and normal-accuracy hints (assume pseudos with hints).
+            pseudos = self.input.pseudos
+            ecut = max(p.hint_for_accuracy("normal").ecut for p in pseudos)
+            pawecutdg = max(p.hint_for_accuracy("normal").pawecutdg for p in pseudos) if self.input.ispaw else None
+            self.set_vars(boxcutmin=2.0, ecut=ecut, pawecutdg=pawecutdg, prtwf=-1)
+            self.finalized = True
+            self.final_dfp_done = True
+            self.restart()
+
+        return results
+

requirements.txt

@@ -10,7 +10,7 @@ pandas
 numpy
 scipy
 spglib
-pymatgen==2018.6.11
+pymatgen==2018.7.15
 netCDF4
 matplotlib
 seaborn

setup.py

@@ -164,7 +164,7 @@ install_requires = [
 "numpy",
 "scipy",
 "spglib",
-#"pymatgen==2018.6.11",
+"pymatgen==2018.7.15",
 "netCDF4",
 "matplotlib",
 "seaborn",