Merge pull request #70 from ICAMS/more_lammps_customisation

More lammps customisation

Author: srmnitc

.bumpversion.cfg

@@ -1,5 +1,5 @@
 [bumpversion]
-current_version = 1.2.7
+current_version = 1.2.8
 commit = True
 tag = True
 

calphy/__init__.py

@@ -4,7 +4,7 @@
 from calphy.alchemy import Alchemy
 from calphy.routines import MeltingTemp
 
-__version__ = "1.2.7"
+__version__ = "1.2.8"
 
 def addtest(a,b):
     return a+b

calphy/phase.py

@@ -577,7 +577,7 @@ def process_traj(self, filename, outfilename):
         files = ptp.split_trajectory(trajfile)
         conf = os.path.join(self.simfolder, outfilename)
 
-        ph.reset_timestep(conf, os.path.join(self.simfolder, "current.data"))
+        ph.reset_timestep(conf, os.path.join(self.simfolder, "current.data"), init_commands=self.calc.md.init_commands)
 
         os.remove(trajfile)
         for file in files:

setup.py

@@ -57,7 +57,7 @@
     packages=find_packages(include=['calphy', 'calphy.*']),
     test_suite='tests',
     url='https://github.com/ICAMS/calphy',
-    version='1.2.7',
+    version='1.2.8',
     zip_safe=False,
     entry_points={
         'console_scripts': [