pychemia.test package

Submodules

pychemia.test.doctest_2to3 module

class pychemia.test.doctest_2to3.DocTestChecker

Bases: doctest.OutputChecker

check_output(want, got, optionflags)

pychemia.test.doctest_2to3.doctest_suite(mod)

pychemia.test.test_00 module

pychemia.test.test_00.test_good()

Simple test import pychemia :

pychemia.test.test_bin module

pychemia.test.test_bin.test_abinit2xyz()

Test command abinit2xyz :

pychemia.test.test_bin.test_plot_bonds()

Test command plot_bonds :

pychemia.test.test_bin.test_plot_hist()

Test command plot_hist :

pychemia.test.test_bin.test_xyz2abinit()

Test command xyz2abinit :

pychemia.test.test_zexample1 module

This example shows how to automatize the execution of ABINIT starting with just the input file “t44.in”

The abinit.files is written with the right locations for the pseudopotentials and the results are post-process using the output in NetCDF format “abinit-o_OUT.nc”

pychemia.test.test_zexample1.creation(filep)

Create the input file from the original and set the proper values for abinit.files

pychemia.test.test_zexample1.datamining(filep)

Read some output variables from abinit-o_OUT.nc

pychemia.test.test_zexample1.execution(filep)

Execute ABINIT in the given path

pychemia.test.test_zexample1.test_example1()

Example of a simple calc :

pychemia.test.test_zexample1.which(program)

Search for the presence of an executable Found in: http://stackoverflow.com/questions/377017/test-if-executable-exists-in-python

pychemia.test.test_zexample2 module

This example shows how to automatize the execution of ABINIT starting with just the input file “t44.in”

The abinit.files is written with the right locations for the pseudopotentials and the results are post-process using the output in NetCDF format “abinit-o_OUT.nc”

pychemia.test.test_zexample2.check_results(workdir)

pychemia.test.test_zexample2.test_example2()

Example of a multiple calc :

pychemia.test.test_zexample2.which(program)

Search for the presence of an executable Found in: http://stackoverflow.com/questions/377017/test-if-executable-exists-in-python