Convert outputs to double precision

lab-cosmo · Aug 21, 2023 · 10b19c0 · 10b19c0
1 parent 264cdd7
commit 10b19c0
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Showing 2 changed files with 5 additions and 4 deletions.
diff --git a/drivers/py/pes/pet.py b/drivers/py/pes/pet.py
@@ -62,8 +62,8 @@ def __call__(self, cell, pos):
 
         # Do the actual calculation
         pot, force = self.pet_calc.forward(pet_structure)
-        pot_ipi = unit_to_internal("energy", "electronvolt", pot)
-        force_ipi = unit_to_internal("force", "ev/ang", force)
+        pot_ipi = np.asarray(unit_to_internal("energy", "electronvolt", pot), np.float64)
+        force_ipi = np.asarray(unit_to_internal("force", "ev/ang", force), np.float64)
         # The rascal stress is normalized by the cell volume (in rascal units)
         vir_pet = 0*np.eye(3) #-1 * stress * det_ut3x3(cell_pet)
         vir_ipi = unit_to_internal("energy", "electronvolt", vir_pet.T)

diff --git a/ipi/interfaces/sockets.py b/ipi/interfaces/sockets.py
@@ -170,8 +170,9 @@ def recvall(self, dest):
                 ntimeout += 1
                 if ntimeout > NTIMEOUT:
                     warning(
-                        " @SOCKET:  Couldn't receive within %5d attempts. Time to give up!"
-                        % (NTIMEOUT),
+                        """ @SOCKET:  Couldn't receive within %5d attempts. Time to give up! 
+ @SOCKET:  Current data stream: %d / %d - %s """
+                        % (NTIMEOUT, bpos, blen, self._buf),
                         verbosity.low,
                     )
                     raise Disconnected()