Questions tagged [python]

A general purpose high-level programming language that emphasizes ease of code syntax and readability.

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95 votes
19 answers
123k views

Is there a high quality nonlinear programming solver for Python?

I have several challenging non-convex global optimization problems to solve. Currently I use MATLAB's Optimization Toolbox (specifically, fmincon() with algorithm=<...
47 votes
7 answers
120k views

Parallelizing a for-loop in Python

Are there any tools in Python that are like Matlab's parfor? I found this thread, but it's four years old. I thought maybe someone here might have more recent experience. Here's an example of the ...
37 votes
3 answers
132k views

What is the simplest way to do a user-local install of a python package?

I don't want to deal with virtualenv for a local Python installation, I just want to install a few packages locally without dealing with the PYTHONPATH environment ...
  • 6,881
32 votes
2 answers
31k views

Define custom probability density function in Python

Is there a way, using some established Python package (e.g. SciPy) to define my own probability density function (without any prior data, just $f(x) = a x + b$), so I can then make calculations with ...
  • 1,145
31 votes
4 answers
2k views

What tools or approaches are available to speed up code written in Python?

Background: I think I might want to port some code that calculates matrix exponential-vector products using a Krylov subspace method from MATLAB to Python. (Specifically, Jitse Niesen's expmvp ...
31 votes
8 answers
2k views

Scientific workflow management system

Can anyone recommend me a good workflow management system (WMS), preferably in Python? So far I have been using GNU Make, but it introduces a layer of complexity that I want to avoid. A good WMS ...
  • 413
30 votes
5 answers
27k views

Permute a matrix in-place in numpy

I want to modify a dense square transition matrix in-place by changing the order of several of its rows and columns, using python's numpy library. Mathematically this corresponds to pre-multiplying ...
  • 498
29 votes
9 answers
2k views

What is a good way to run parameter studies in C++

The problem I'm currently working on a Finite Element Navier Stokes simulation and I would like to investigate the effects of a variety of parameters. Some parameters are specified in an input file ...
28 votes
8 answers
6k views

Which package should I use to wrap Modern Fortran Code with Python?

I know of, and have used f2py2e to wrap some old Fortran 77 code, but my understanding is that it does not work with newer Fortran 95 code. I've researched what I should use, and have come across ...
28 votes
1 answer
28k views

What is the preferred and efficient approach for interpolating multidimensional data?

What is the preferred and efficient approach for interpolating multidimensional data? Things I'm worried about: performance and memory for construction, single/batch evaluation handling dimensions ...
25 votes
5 answers
6k views

What language should I use when teaching an undergraduate course in computer programming?

Going to teach students of undergraduate level a course titled Introduction to Computer Programming. I am confused a bit. In Computational Physics scientists use C/C++ or Python or Fortran,CUDA etc.......
25 votes
3 answers
16k views

Recommendation for Finite Difference Method in Scientific Python

For a project I am working on (in hyperbolic PDEs) I would like to get some rough handle on the behavior by looking at some numerics. I am, however, not a very good programmer. Can you recommend ...
21 votes
4 answers
9k views

F2Py with allocatable and assumed shape arrays

I would like to use f2py with modern Fortran. In particular I'm trying to get the following basic example to work. This is the smallest useful example I could ...
  • 3,048
21 votes
1 answer
3k views

How does the performance of Python/Numpy array operations scale with increasing array dimensions?

How do Python/Numpy arrays scale with increasing array dimensions? This is based on some behaviour I noticed while benchmarking Python code for this question: How to express this complicated ...
20 votes
6 answers
51k views

Python vs FORTRAN

Which one is better: FORTRAN or Python? And I guess that in both cases you need Gnuplot, am I right? I'm working on a Windows machine at the moment. I'd like to use it to get numerical solutions for ...
  • 413
19 votes
5 answers
3k views

Parallel Scientific Computation Software Development Language?

I want to develop a parallel scientific computation software from scratch. I want some thoughts on which language to start. The program involves reading/writing data to txt files and doing heavy ...
17 votes
1 answer
3k views

How can I avoid catastrophic cancellation?

I have the following formula that I need to rewrite in order to avoid catastrophic cancellation. $$y =\sqrt{\frac{1}{2}\left(1-\sqrt{1-x^{2}}\right)}$$ As $x$ becomes smaller, $\sqrt{1-x^{2}}$ ...
  • 273
17 votes
1 answer
5k views

When is Newton-Krylov not an appropriate solver?

Recently I have been comparing different non-linear solvers from scipy and was particularly impressed with the Newton-Krylov example in the Scipy Cookbook in which they solve a second order ...
  • 5,299
16 votes
2 answers
2k views

(how to) write simulations that run faster?

I have started using python as the programming language for doing all my assignments in CFD. I have a very little experience in programming. I am from mechanical engineering background and am pursuing ...
  • 1,470
16 votes
1 answer
4k views

Why does SciPy eigsh() produce erroneous eigenvalues in case of harmonic oscillator?

I'm developing some larger code to perform eigenvalue computations of huge sparse matrices, in the context of computational physics. I test my routines against the simple harmonic oscillator in one ...
  • 974
16 votes
3 answers
4k views

Python OSS alternatives for Matlab Neural Network Toolbox. Any intercomparisons?

I'd like to be independent of commercial software for my scientific work. I find a dependence an commercial packages such as Matlab and its toolboxes unsatisfactory, because I do not know if I will ...
  • 260
15 votes
1 answer
4k views

How to avoid catastrophic cancellation in python function?

I am having trouble implementing a function numerically. It suffers from the fact that at large input values the result is a very large number times a very small number. I am not sure if catastrophic ...
  • 873
15 votes
3 answers
2k views

I/O Strategies for computational problems with large data sets?

My research group focuses on molecular dynamics, which obviously can generate gigabytes of data as part of a single trajectory which must then be analyzed. Several of the problems we're concerned ...
  • 3,483
15 votes
2 answers
14k views

What is the fastest way to compute all eigenvalues of a very big and sparse adjacency matrix in python?

I'm trying to figure out if there is a faster way to compute all the eigenvalues and eigenvectors of a very big and sparse adjacency matrix than using scipy.sparse.linalg.eigsh As far as I know, this ...
14 votes
3 answers
2k views

How to express this complicated expression using numpy slices

I wish to implement the following expression in Python: $$ x_i = \sum_{j=1}^{i-1}k_{i-j,j}a_{i-j}a_j, $$ where $x$ and $y$ are numpy arrays of size $n$, and $k$ is a numpy array of size $n\times n$. ...
  • 1,183
14 votes
4 answers
459 views

What would be the most helpful way to write code for a paper so that readers can clearly match the results to the code that generates them?

I'm writing a reproducible paper, and the paper has computational results that are generated by a Python script (a similar MATLAB script generates nearly identical results). I feel that the paper ...
14 votes
5 answers
13k views

Meshing 3D surface data in python

I have a dataset of 3-dimensional points for which I'd like to construct a mesh, using python. All the software I've seen requires that you provide the edges. Is there a program in python which takes ...
  • 141
14 votes
1 answer
919 views

Scientific computing with Python with modern GPUs with double precision

Has anyone here used double precision scientific computing with new generation (e.g. K20) GPUs through Python? I know that this technology is rapidly evolving, but what is the best way to do this ...
  • 516
13 votes
3 answers
9k views

Understanding how Numpy does SVD

I have been using different methods to calculate both the rank of a matrix and the solution of a matrix system of equations. I came across the function linalg.svd. Comparing this to my own effort of ...
13 votes
1 answer
5k views

Meaning of "-0.0" in Python?

We are finding in Python some occasional errors in our coordinate transforms and other similar computations that produce a result of -0.0. What purpose does this ...
13 votes
2 answers
7k views

Why does Matlab's integral outperform integrate.quad in Scipy?

I am experiencing some frustration over the way matlab handles numerical integration vs. Scipy. I observe the following differences in my test code below: Matlab's version runs on average 24 times ...
  • 873
13 votes
2 answers
7k views

Solving a least squares problem with linear constraints in Python

I need to solve \begin{alignat}{1} & \min_{x}\|Ax - b\|^2_{2}, \\ \mathrm{s.t.} & \quad\sum_{i}x_{i} = 1, \\ & \quad x_{i} \geq 0, \quad \forall{i}. \end{alignat} I think it is a ...
  • 314
12 votes
4 answers
6k views

What are the best Python packages/interfaces to sparse direct solvers?

Please list the Python package (petsc4py, etc...) and the sparse direct solvers it supports. One (community-wiki) answer per package, please.
12 votes
5 answers
11k views

Dynamically ending ODE integration in SciPy

I have a light ray moving through space-time, i.e. a curve in $\mathbb{R}^4$, parametrized by some variable λ. The exact trajectory, i.e. the coordinate functions $x^μ(λ)$ of the curve are given by ...
  • 243
12 votes
4 answers
1k views

Making a Molecular editor/visualizer: Object oriented programming, data structures, and molecules

I am new to programming and I am trying to solve my first big problem and write my first big program. I have looked for open source examples of code to learn from, but so far have only found code in ...
  • 223
12 votes
4 answers
23k views

Visually appealing ways to plot singular vector fields with matplotlib or other foss tools

What is the best way to get a visual appealing plot of a singular vector field (if you want to visualize also the field strength). As an example I am playing with the electric fields of two point ...
  • 283
12 votes
1 answer
4k views

How to compute Singular value decomposition of a large matrix with Python

Language: Python3 Problem: I have a matrix Q of shape [51200 rows x 51200 cols] stored in a binary file, each of the element in this matrix has a data type of complex64. To load the data into memory I ...
  • 121
11 votes
3 answers
5k views

How much more work is it to code math models in Python, compared to working with Matlab?

If one had to code up a new dynamical system for a research group at a university, and the university has a Matlab total headcount license so that one could code in Matlab, are there any benefits to ...
  • 121
11 votes
4 answers
7k views

solving coupled ODEs with initial-value and final-value constraints

The essence of my question is the following: I have a system of two ODEs. One has an initial-value constraint and the other has a final-value constraint. This can be thought of as a single system with ...
  • 251
11 votes
2 answers
1k views

Data structures for finite volume code: Arrays vs Classes

I have to write a finite volume code for Magnetohydrodynamics (MHD). I have written numerical code before but not at this scale. I just wanted to ask which will be a good choice, using a data ...
  • 531
11 votes
2 answers
2k views

Efficiency of using petsc4py vs. c/c++/fortran

How much slower is petsc4py vs c/c++/fortran? I realize it will depend significantly on the code being executed, but what about something simple like a matrix-vector product?
  • 1,145
11 votes
3 answers
4k views

Poisson equation: Impose full gradient as boundary condition via Lagrange multipliers

I have a physical problem governed by the Poisson equation in two dimensions $$ -\nabla^2 u = f(x,y), \; in \; \Omega $$ I have measurements of the two gradient components $\partial{u}/\partial{x}$ ...
  • 213
11 votes
2 answers
7k views

CVXOPT VS. OpenOpt

CVXOPT: http://abel.ee.ucla.edu/cvxopt/index.html OpenOpt: http://openopt.org/Welcome What's the relation between them? What are the advantages/disadvantages of them, respectively? BTW, is there any ...
  • 221
11 votes
2 answers
2k views

Test of 3rd-order vs 4th-order symplectic integrator with strange result

In my answer to a question on MSE regarding a 2D Hamiltonian physics simulation, I have suggested using a higher-order symplectic integrator. Then I thought it might be a good idea to demonstrate the ...
  • 403
11 votes
4 answers
637 views

Runge-Kutta and Reusing Datapoints

I am trying to implement the fourth order Runge-Kutta method for solving a first order ODE in Python i.e. $\frac{dy}{dx} = f(x,y)$. I understand how the method works, but am trying to write an ...
  • 273
11 votes
2 answers
5k views

Guides on Python for shared-memory Parallel Programming

I have experience in coding OpenMP for Shared Memory machines (in both C and FORTRAN) to carry out simple tasks like matrix addition, multiplication etc. (Just to see how it competes with LAPACK). I ...
  • 3,334
11 votes
2 answers
11k views

Pandas limitations and its alternatives in Python

I read somewhere that Pandas was first developed for the financial world, at least not especially for natural sciences (physics, biology and so on), so is there any similar data analysis Python ...
  • 211
11 votes
1 answer
5k views

Algorithms for community detection for bipartite graphs?

Are there any algorithms for community detection for bipartite graphs (2-mode networks) implemented in igraph, networkX, R or Python etc.? In particular, is there such an implementation in which one ...
  • 211
10 votes
6 answers
1k views

Soft Question: Where does Python fit into the picture?

So I've been debating whether or not I should bother learning Python. From speaking with my professors, Matlab seems to be the common language used in applied mathematics/computational science as far ...
10 votes
3 answers
14k views

Python solvers for mixed-integer nonlinear constrained optimization

I want to minimize a black box function $f(x)$, which takes a 8$\times$3 matrix of non-negative integers as input. Each row specifies a variable, whereas each column specifies a certain time period so ...
  • 203

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