small bugfixes

samwaseda · Jan 6, 2022 · bcf673d · bcf673d
1 parent 7c33126
commit bcf673d
Show file tree

Hide file tree

Showing 2 changed files with 3 additions and 4 deletions.
diff --git a/tds/metadynamics_1d.py b/tds/metadynamics_1d.py
@@ -8,7 +8,6 @@ def __init__(self, project, job_name):
         super().__init__(project, job_name)
         self.input = DataContainer(table_name='input')
         self.output = DataContainer(table_name='output')
-        self.input.n_print = 1000
         self.input.update_every_n_steps = 100
         self.input.sigma = 0.2
         self.input.spacing = 0.25
@@ -89,7 +88,7 @@ def get_force(self, x):
         index = np.rint(x / self.spacing).astype(int) % len(self.mesh)
         dBds = self.output.dBds[index]
         if self.input.use_gradient:
-            dx = self.mesh[index] - x
+            dx = x - self.mesh[index]
             dx -= self.length * np.rint(dx / self.length)
             dBds += dx * self.output.ddBdds[index]
         return -dBds

diff --git a/tds/metadynamics_3d.py b/tds/metadynamics_3d.py
@@ -190,8 +190,8 @@ def run_static(self):
         self.status.collect = True
         self.ref_job.interactive_close()
         self.output.x = self.unit_cell.x_lst
-        self.output.energy = self.unit_cell.B
-        self.output.energy = self.unit_cell.dBds
+        self.output.B = self.unit_cell.B
+        self.output.dBds = self.unit_cell.dBds
         self.status.finished = True
         self.to_hdf()