ehermes

#!/usr/bin/env python

class Foo(object):
    def __new__(cls, *args, **kwargs):
        new_foo = super(Foo, cls).__new__(cls)
        new_foo.x = None
        new_foo.y = None
        new_foo.z = None
        return new_foo

ehermes

#!/usr/bin/env python

class Foo(object):
    def __new__(cls):
        new_foo = super(Foo, cls).__new__(cls)
        new_foo.x = None
        new_foo.y = None
        new_foo.z = None
        return new_foo

ehermes

# Frobulator takes an Atoms object as an argument and implements `frobulate` which does stuff to the diagonal of an orthorhombic unit cell.
class Frobulator(object):
    def __init__(self, atoms):
        self.atoms = atoms
    
    # This would likely either be in the get_cell() routine or in ase.utils, depending on the direction we go
    def is_orthorhombic(self, cell):
        cr = cell.ravel()
        if np.all(np.abs(cr[[0, 4, 8]]) > 0) and np.all(np.abs(cr[[1, 2, 3, 5, 6, 7]]) < 1e-8):
            return True

ehermes

#!/usr/bin/env python

import numpy as np

class Cell(np.ndarray):
    def __new__(cls, *args):
        # User passed a single value, e.g. a scalar or array
        if len(args) == 1:
            arg = args[0]
            # User passed a scalar: make a cubic cell

ehermes

                elif elem.tag == 'parameters':
                    to_bool = lambda b: True if b == 'T' else False

                    to_type = {'int': int,
                               'logical': to_bool,
                               'string': str,
                               'float': float,
                               }

                    for par in elem.getiterator():

ehermes

import xml.etree.ElementTree as ET

tree = ET.iterparse('vasprun.xml', events=['start', 'end'])

for event, elem in tree:
    if event == 'end' and elem.tag == 'parameters':
        str_to_type = {'int': int,
                       'logical': lambda b: True if b == 'T' else False,
                       'string': str,
                       }

ehermes

Running from numpy source directory.
blas_opt_info:
system_info:
  NOT AVAILABLE

/var/tmp/portage/dev-python/numpy-1.11.0/work/numpy-1.11.0/numpy/distutils/system_info.py:1621: UserWarning: 
    Atlas (http://math-atlas.sourceforge.net/) libraries not found.
    Directories to search for the libraries can be specified in the
    numpy/distutils/site.cfg file (section [atlas]) or by setting
    the ATLAS environment variable.

ehermes

[blas]
include_dirs = /opt/intel/composerxe-2013.3.174/mkl/include
library_dirs = /opt/intel/composerxe-2013.3.174/mkl/lib/intel64:/opt/intel/composerxe-2013.3.174/compiler/lib/intel64:/opt/intel/composerxe-2013.3.174/mkl/lib/intel64:/opt/intel/composerxe-2013.3.174/compiler/lib/intel64:/usr/lib64
blas_libs = mkl_rt
[lapack]
library_dirs = /opt/intel/composerxe-2013.3.174/mkl/lib/intel64:/opt/intel/composerxe-2013.3.174/compiler/lib/intel64:/usr/lib64
lapack_libs = mkl_rt

ehermes

 * Package:    dev-python/numpy-1.11.0
 * Repository: gentoo
 * Maintainer: [email protected] [email protected]
 * USE:        abi_x86_64 amd64 elibc_glibc kernel_linux lapack python_targets_python2_7 python_targets_python3_5 userland_GNU
 * FEATURES:   preserve-libs sandbox userpriv usersandbox
 * Using following Fortran compiler:
 *   F77: ifort
 *   FC:  ifort
>>> Unpacking source...
>>> Unpacking numpy-1.11.0.tar.gz to /var/tmp/portage/dev-python/numpy-1.11.0/work

ehermes

#/usr/bin/env python

import numpy as np
import matplotlib

#matplotlib.use('Qt4Agg')

import matplotlib.pyplot as plt

age_max = 14 * 24 # PriorityMaxAge in hours