Fix help string in reshaper. Fix rounding of weights.

jochym · Sep 23, 2024 · 177f887 · 177f887
1 parent 4105f90
commit 177f887
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Showing 12 changed files with 195 additions and 191 deletions.
diff --git a/01_LAMMPS_Tutorial.ipynb b/01_LAMMPS_Tutorial.ipynb
diff --git a/01_VASP_Tutorial.ipynb b/01_VASP_Tutorial.ipynb
diff --git a/02_CLI.ipynb b/02_CLI.ipynb
diff --git a/05_vasp_workflow.ipynb b/05_vasp_workflow.ipynb
diff --git a/12_optimize.ipynb b/12_optimize.ipynb
diff --git a/13_planner.ipynb b/13_planner.ipynb
diff --git a/17_xscale.ipynb b/17_xscale.ipynb
diff --git a/99_mh.ipynb b/99_mh.ipynb
diff --git a/hecss/__init__.py b/hecss/__init__.py
@@ -1,4 +1,4 @@
-__version__ = "0.5.23"
+__version__ = "0.5.25"
 
 from .core import *
 
diff --git a/hecss/cli.py b/hecss/cli.py
@@ -181,9 +181,9 @@ def calculate_xscale(supercell, scale, output, skip):
 @click.command()
 @click.argument('dfset', type=click.Path(exists=True))
 @click.argument('T', default=-1, type=float)
-@click.option('-N', '--nmul', default=4, type=int, help="Sample length multiplier")
-@click.option('-p', '--prob', type=float, default=0.25, help='Probability treshold')
-@click.option('-w', is_flag=True, default=True, help='Force non-zero weights')
+@click.option('-N', '--nmul', default=4, type=int, help="Sample length multiplier (default: 4)")
+@click.option('-p', '--prob', type=float, default=0.25, help='Probability treshold (default: 0.25)')
+@click.option('-w', is_flag=True, default=True, help='Force non-zero weights for samples above probability treshold. (default: True)')
 @click.option('-b', is_flag=True, default=False, help='Border samples account for the rest of domain')
 @click.option('-c', '--check', type=click.Path(), default="", help='Check and skip unconverged samples in calc directory.')
 @click.option('-o', '--output', type=click.Path(), default="", help='Write output to the file.')

diff --git a/hecss/optimize.py b/hecss/optimize.py
@@ -141,7 +141,7 @@ def make_sampling(data, T, sigma_scale=1.0, border=False, probTH=0.25,
         # Don't remove low probability data, rise weights above probTH
         # This will deform (rise) the wings of the histogram
         iw[np.logical_and(probTH<iw, iw<1)]=1
-    iw = np.round(iw)
+    iw = np.rint(iw)
 
     # Weight the data by multiplication of data points
     # The output will be in energy order!

diff --git a/settings.ini b/settings.ini
@@ -8,7 +8,7 @@ author = Paweł T. Jochym
 author_email = [email protected]
 copyright = Paweł T. Jochym
 branch = devel
-version = 0.5.23
+version = 0.5.25
 min_python = 3.7
 audience = Science/Research
 language = English