From 33a2e9c82d6324afe3a90373581b38e502e8e250 Mon Sep 17 00:00:00 2001
From: Adheesh Trivedi <adheeshtrivedi@gmail.com>
Date: Mon, 20 May 2024 06:02:55 +0530
Subject: [PATCH] Removed rounding in some scenarios

---
 litesoph/engines/gpaw/task_data.py       | 4 ++--
 litesoph/engines/nwchem/nwchem_task.py   | 5 ++---
 litesoph/engines/nwchem/spectrum_task.py | 2 +-
 litesoph/visualization/plot_spectrum.py  | 1 -
 4 files changed, 5 insertions(+), 7 deletions(-)

diff --git a/litesoph/engines/gpaw/task_data.py b/litesoph/engines/gpaw/task_data.py
index fa125468..b7881e21 100644
--- a/litesoph/engines/gpaw/task_data.py
+++ b/litesoph/engines/gpaw/task_data.py
@@ -28,8 +28,8 @@
         "energy_conv": {'type':DT.decimal, 'min': None, 'max': None, 'default_value': 5.0e-7} ,
         "density_conv": {'type':DT.decimal, 'min': None, 'max': None, 'default_value': 1e-6} ,
         "smearing_fun":{'type':DT.string, 'values':["","improved-tetrahedron-method","tetrahedron-method","fermi-dirac","marzari-vanderbilt"], 'default_value': ''},
-        "smearing_width": {'type':DT.decimal, 'min': None, 'max': None, 'default_value': 0.0},
-        "mixing": None,
+        "smearing_width": {'type':DT.decimal, 'min': None, 'max': None, 'default_value': 0.05},
+        "mixing": {'type':DT.decimal, 'min': None, 'max': None, 'default_value': 0.03},
         
 }
 
diff --git a/litesoph/engines/nwchem/nwchem_task.py b/litesoph/engines/nwchem/nwchem_task.py
index a9ac1819..792a472c 100644
--- a/litesoph/engines/nwchem/nwchem_task.py
+++ b/litesoph/engines/nwchem/nwchem_task.py
@@ -196,7 +196,6 @@ def create_engine(self, param):
             param['basis'] =self.dependent_tasks[0].engine_param.get('basis')
             update_td_param(param)
 
-        
         self.task_info.input['engine_input']['path'] = str(self.task_dir.relative_to(self.directory) / self.infile)
         
         self.nwchem = NWChem(infile= self.infile, outfile=self.outfile, 
@@ -372,8 +371,8 @@ def update_td_param(param):
     lasers = param.pop('laser', None)
     masking = param.pop('masking', None)
     
-    param['rt_tddft'] = {'tmax': round(num_step * time_step * as_to_au,2),
-                        'dt': round(time_step * as_to_au, 2),
+    param['rt_tddft'] = {'tmax': num_step * time_step * as_to_au,
+                        'dt': time_step * as_to_au,
                         'print':out_print(properties)}
 
     if restart:
diff --git a/litesoph/engines/nwchem/spectrum_task.py b/litesoph/engines/nwchem/spectrum_task.py
index 984084cd..d5db67a8 100644
--- a/litesoph/engines/nwchem/spectrum_task.py
+++ b/litesoph/engines/nwchem/spectrum_task.py
@@ -20,7 +20,7 @@ def create_engine(self, param):
         self.network_done_file = self.task_dir / 'Done'
 
         outfile = self.directory / self.dependent_tasks[0].output.get('txt_out')
-        
+
         self.nwchem = NWChem(outfile=outfile, 
                         label=label, directory=self.task_dir)
 
diff --git a/litesoph/visualization/plot_spectrum.py b/litesoph/visualization/plot_spectrum.py
index a23f958b..d93ee162 100644
--- a/litesoph/visualization/plot_spectrum.py
+++ b/litesoph/visualization/plot_spectrum.py
@@ -24,7 +24,6 @@ def plot(fname,image):
     plt.savefig('spec.png')
 
 def plot_spectrum(filename, imgfile, row:int, y_column, xlabel:str, ylabel:str, xlimit=(0.0, 30.0), legends:list[str] = []):
-    """Plots the sum and difference of two columns vs another column, with the option to plot just one column if second_y_column is not provided."""
     
     # Load the data
     data = np.loadtxt(filename)