Reset NSW when reading the SC calc

jochym · Oct 22, 2024 · 3a5e711 · 3a5e711
1 parent 7b020da
commit 3a5e711
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Showing 4 changed files with 4 additions and 2 deletions.
diff --git a/02_CLI.ipynb b/02_CLI.ipynb
@@ -176,6 +176,7 @@
     "        calculator.set(directory=workdir)\n",
     "        command = Path(command)\n",
     "        calculator.set(command=f'{command.absolute()} {label}')\n",
+    "        calculator.set(nsw=0)\n",
     "    else:\n",
     "        print(f'The {calc} calculator is not supported.')\n",
     "        return\n",

diff --git a/hecss/__init__.py b/hecss/__init__.py
@@ -1,4 +1,4 @@
-__version__ = "0.5.25"
+__version__ = "0.5.26"
 
 from .core import *
 
diff --git a/hecss/cli.py b/hecss/cli.py
@@ -102,6 +102,7 @@ def hecss_sampler(fname, workdir, label, temp, width, ampl, scale, symprec, calc
         calculator.set(directory=workdir)
         command = Path(command)
         calculator.set(command=f'{command.absolute()} {label}')
+        calculator.set(nsw=0)
     else:
         print(f'The {calc} calculator is not supported.')
         return

diff --git a/settings.ini b/settings.ini
@@ -8,7 +8,7 @@ author = Paweł T. Jochym
 author_email = pawel.jochym@ifj.edu.pl
 copyright = Paweł T. Jochym
 branch = devel
-version = 0.5.25
+version = 0.5.26
 min_python = 3.7
 audience = Science/Research
 language = English