科学与计算软件汇总-----为新手指南

HuiCai

计算器：qalc（命令行）和Qalculate（GUI的）
Powerful and easy to use command line calculator
Qalculate! is small and simple to use but with much power and versatility underneath.  Features include customizable functions, units, arbitrary precision using a one-line fault-tolerant expression entry.
Qalculate 如果安装gnuplot的话，还支持函数做图功能

HuiCai

f95编译器：gfortran
The GNU Fortran 95 compiler
This is the GNU g95 Fortran compiler, which compiles Fortran 95 on platforms supported by the gcc compiler. It uses the gcc backend to generate optimized code.

HuiCai

类似Origin的数据做图软件：scigraphica
Scientific graphics and data manipulation (shared files)
SciGraphica is a scientific application for data analysis and technical
graphics. It pretends to be a clone of the popular commercial (and
expensive) application "Microcal Origin". It fully supplies plotting
features for 2D charts.

HuiCai

二维作图：grace
An XY plotting tool
Grace is a point-and-click tool that allows the user to draw X-Y plots.
This is the program formerly known as Xmgr.
.
A few of its features are: User defined scaling, tick marks, labels,
symbols, line styles, colors. Polynomial regression, splines, running
averages, DFT/FFT, cross/auto-correlation. Batch mode for unattended
plotting. Hardcopy support for PostScript, FrameMaker and several image
formats.

HuiCai

MPI并行库：mpich-bin
MPI parallel computing system implementation
MPICH is a robust and flexible implementation of the MPI (Message Passing
Interface).  MPI is often used with parallel or distributed computing
projects.  MPICH is a multi-platform, configurable system (development,
execution, libraries, etc) for MPI.  It can achieve parallelism using
networked machines or using multitasking on a single machine.

HuiCai

几个科学计算函数库：blacs*，scalapack*，fftw3
做计算的会喜欢

luoyuwen

这几个函数库怎么用？
我这儿装了的，但是不知道怎么去弄它。

HuiCai

图像取数据类似win下的windig功能：g3data
extract data from scanned graphs
g3data is used for extracting data from graphs.  For example, graphs
are typically published in scientific journals without tables of the
actual data; g3data makes the process of extracting these data easy.
http://www.acclab.helsinki.fi/~frantz/software/g3data.php

HuiCai

分子动力模拟可视化：gdpc
gdpc is a program for visualising molecular dynamic simulations, it is a very versatile program and could easily be used for other purposes. gdpc reads xyz input and custom formats and can write out pictures of the frames.
http://www.acclab.helsinki.fi/~frantz/software/gdpc.php

HuiCai

MIT的光带模拟mpb和mpb-mpi;
MIT Photonic-Bands, parallel (mpich) version
The MIT Photonic-Bands package is a free program for computing the band
structures (dispersion relations) and electromagnetic modes of periodic
dielectric structures, on both serial and parallel computers. It was
developed by Steven G. Johnson at MIT in the Joannopoulos Ab Initio
Physics group, and designed to study photonic crystal structures.
.
This package contains a parallel version of MPB, using the mpich
implementation of the MPI protocol. It allows for calculations on
clusters of computers.