updated the required arguments for instantiating a ShootingPoint object

UWPRG · Sep 25, 2018 · 0fcc978 · 0fcc978
1 parent 3880b46
commit 0fcc978
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Showing 2 changed files with 4 additions and 5 deletions.
diff --git a/aslm/core.py b/aslm/core.py
@@ -4,9 +4,8 @@
 import subprocess
 
 import numpy as np
-# import pandas as pd
 
-from .utils import log_run, get_file_name
+from .utils import log_run
 
 
 def run_MD(inputfile, jobname, logfile=None, topology="system.prmtop",

diff --git a/aslm/tests/test_core.py b/aslm/tests/test_core.py
@@ -10,7 +10,7 @@
 def test_read_cv_values():
     test_file_loc = op.join(op.dirname(op.abspath(__file__)),
                             'test_data', 'COLVAR2')
-    sp = ShootingPoint()
+    sp = ShootingPoint(name='test', input_file='.')
 
     sp._read_cv_values(test_file_loc)
     test_values = sp.cv_values
@@ -29,7 +29,7 @@ def test_find_and_replace():
 
 
 def test_check_if_commited():
-    sp = ShootingPoint()
+    sp = ShootingPoint(name='test', input_file='.')
     test_file_loc = op.join(op.dirname(op.abspath(__file__)),
                             'test_data', 'commit.log')
     test_result = sp.check_if_committed(test_file_loc)
@@ -43,7 +43,7 @@ def test_check_if_commited():
 
 
 def test_log():
-    sp = ShootingPoint()
+    sp = ShootingPoint(name='test', input_file='.')
     sp.name = 'test'
     sp.cv_values = [1, 2, 3]
     sp.result = 'accepted'