schneiderfelipe

"""
A bare bones examples of optimizing a black-box function (f) using
Natural Evolution Strategies (NES), where the parameter distribution is a 
gaussian of fixed standard deviation.
"""

import numpy as np
np.random.seed(0)

# the function we want to optimize

schneiderfelipe

/* Generated by Nim Compiler v1.4.8 */
/*   (c) 2021 Andreas Rumpf */
/* The generated code is subject to the original license. */
/* Compiled for: Linux, amd64, gcc */
/* Command for C compiler:
   gcc -c  -w -fmax-errors=3 -O3 -fno-strict-aliasing -fno-ident   -I/home/schneider/.choosenim/toolchains/nim-1.4.8/lib -I/home/schneider/Dropbox/unrolled/src -o /home/schneider/.cache/nim/unrolled_r/@munrolled.nim.c.o /home/schneider/.cache/nim/unrolled_r/@munrolled.nim.c */
#define NIM_INTBITS 64

/* section: NIM_merge_HEADERS */

schneiderfelipe

/* Generated by the Nim Compiler v1.4.8 */
var framePtr = null;
var excHandler = 0;
var lastJSError = null;
function toJSStr(s_1455096) {
                    var Tmp5;
            var Tmp7;

  var result_1455097 = null;

schneiderfelipe

"""
$ issue create  # checks TODO.txt in current or ancestor directory
(B) My issue #1 +Project
1
$ # Syntax from https://github.com/todotxt/todo.txt
$ issue create
(A) Done after:#1
2
$ issue work 1
$ issue close 1

schneiderfelipe

class Note:
        """
        Abstract representation of a musical note.
        
        Parameters
        ----------
        note : `str`, `int`, `Note`
            String representing note (e.g. 'C3', 'Ab', 'F#', etc.) or another `Note` object.
            
        Notes

schneiderfelipe

class pyrrole.ChemicalEquation:
    """
    Examples
    --------
    pyrrole.atoms.create_data is useful for producing data objects (receives iterables or mappings of pyrrole.atoms.Atoms):

    >>> r = pyr.ChemicalEquation("A <=> B + C", pyr.atoms.create_data([pyr.atoms.read_cclib("path/to/A.out", "A"),
    ...                                                                pyr.atoms.read_cclib("path/to/B.out", "B"),
    ...                                                                pyr.atoms.read_cclib("path/to/C.out", "C")]))

schneiderfelipe

#!/usr/bin/python3

import pandas as pd
import pyrrole as pyr
from matplotlib import pyplot as plt

# if you want a single molecule

# pyr.Atoms(series)
# pyr.Atoms(dataframe["A"])

schneiderfelipe

running nosetests
running egg_info
writing requirements to pnictogen.egg-info/requires.txt
writing pnictogen.egg-info/PKG-INFO
writing top-level names to pnictogen.egg-info/top_level.txt
writing dependency_links to pnictogen.egg-info/dependency_links.txt
writing entry points to pnictogen.egg-info/entry_points.txt
reading manifest file 'pnictogen.egg-info/SOURCES.txt'
reading manifest template 'MANIFEST.in'
writing manifest file 'pnictogen.egg-info/SOURCES.txt'

schneiderfelipe

#!/usr/bin/env python

import numpy as np
from matplotlib import pyplot as plt


def dihedral_pot(phi, v_barrier=1., n=3., phase=0., divider=1.):
    return v_barrier * (1. + np.cos(n * phi - phase)) / divider

schneiderfelipe

#!/usr/bin/env python

import sys
from pybel import readfile
import numpy as np

if __name__ == "__main__":
	if len(sys.argv) < 2:
		sys.exit("Expecting one argument. Abort.")