if cp2k output is not converged, return the sys len = 0 by robinzyb · Pull Request #184 · deepmodeling/dpdata

robinzyb · 2021-08-03T11:36:04Z

No description provided.

1. use fp.seek(0) to avoid open file twice 2. add 'scf run' line in cp2k_output to read the output content, just to test the parser.

codecov-commenter · 2021-08-04T06:52:23Z

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 81.24%. Comparing base (95a48ea) to head (d4323c5).
Report is 461 commits behind head on devel.

Additional details and impacted files

@@            Coverage Diff             @@
##            devel     #184      +/-   ##
==========================================
- Coverage   84.22%   81.24%   -2.98%     
==========================================
  Files          28       54      +26     
  Lines        3296     4554    +1258     
==========================================
+ Hits         2776     3700     +924     
- Misses        520      854     +334

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njzjz

Can you add a test for non-coverage system like this one

dpdata/tests/test_gaussian_log.py

Lines 51 to 75 in 73ad164

    
           class TestNonCoveragedGaussianLoadLog(unittest.TestCase, TestGaussianLog): 
        
               def setUp (self) : 
        
                   self.system = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog', 
        
                                                      fmt = 'gaussian/log') 
        
                   self.atom_names = [] 
        
                   self.atom_numbs = [] 
        
                   self.nframes = 0 
        
               def test_atom_types(self) : 
        
                   self.assertEqual(self.system.data['atom_types'], []) 
        
               def test_cells(self) : 
        
                   self.assertEqual(self.system.data['cells'], []) 
        
               def test_coords(self) : 
        
                   self.assertEqual(self.system.data['coords'], []) 
        
               def test_energies(self) : 
        
                   self.assertEqual(self.system.data['energies'], []) 
        
               def test_forces(self) : 
        
                   self.assertEqual(self.system.data['forces'], []) 
        
               def test_virials(self) : 
        
                   self.assertFalse('virials' in self.system.data)

if cp2k output is not converged, return the sys len = 0

3a573d0

njzjz reviewed Aug 3, 2021

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Comment thread dpdata/cp2k/output.py

modify the cp2k output code

c13e014

1. use fp.seek(0) to avoid open file twice 2. add 'scf run' line in cp2k_output to read the output content, just to test the parser.

robinzyb requested a review from njzjz August 4, 2021 06:56

robinzyb commented Aug 4, 2021

View reviewed changes

Comment thread tests/cp2k/cp2k_output

njzjz requested changes Aug 5, 2021

View reviewed changes

add cp2k non converge output unittest

cec14c6

robinzyb requested a review from njzjz August 9, 2021 02:33

robinzyb added 2 commits August 9, 2021 10:41

add unittest for noncon output

c5e8e8c

modify the unittest name

d4323c5

njzjz approved these changes Aug 9, 2021

View reviewed changes

amcadmus merged commit 674a95f into deepmodeling:devel Aug 9, 2021

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if cp2k output is not converged, return the sys len = 0#184

if cp2k output is not converged, return the sys len = 0#184
amcadmus merged 5 commits into
deepmodeling:develfrom
robinzyb:devel

robinzyb commented Aug 3, 2021

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	class TestNonCoveragedGaussianLoadLog(unittest.TestCase, TestGaussianLog):
	def setUp (self) :
	self.system = dpdata.LabeledSystem('gaussian/noncoveraged.gaussianlog',
	fmt = 'gaussian/log')
	self.atom_names = []
	self.atom_numbs = []
	self.nframes = 0

	def test_atom_types(self) :
	self.assertEqual(self.system.data['atom_types'], [])

	def test_cells(self) :
	self.assertEqual(self.system.data['cells'], [])

	def test_coords(self) :
	self.assertEqual(self.system.data['coords'], [])

	def test_energies(self) :
	self.assertEqual(self.system.data['energies'], [])

	def test_forces(self) :
	self.assertEqual(self.system.data['forces'], [])

	def test_virials(self) :
	self.assertFalse('virials' in self.system.data)

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robinzyb commented Aug 3, 2021

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codecov-commenter commented Aug 4, 2021 •

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