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Update README.

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1 parent 744bb1b commit 83ef243f180e47b527a3720384e80e57a7f74547 Shyue Ping Ong committed May 25, 2012
Showing with 32 additions and 32 deletions.
  1. +29 −30 README.md
  2. +3 −2 docs/installation.rst
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@@ -35,47 +35,46 @@ pymatgen's Google Groups page
## Requirements ##
-Required for proper functioning of the code.
+### Required for proper functioning of the code ###
1. Python 2.7+ required. New default modules such as json are used, as well as
new unittest features in Python 2.7.
2. numpy - For array, matrix and other numerical manipulations. Used extensively
by all core modules.
-3. scipy 0.10+ - For interpolation, physical constants and other functions. In
- particular, scipy.spatial.Delaunay is used for phase diagram construction.
-5. nose - For complete unittesting. This is NOT optional!
-
-## Optional Python Libraries ##
-
-Optional python libraries that are required if you need certain features.
-
-1. matplotlib : For plotting (e.g., Phase Diagrams) using the
- pymatgen.phasediagrams package.
-2. [PyCifRW](http://prdownload.berlios.de/pycifrw/PyCifRW-3.3.tar.gz) : For
- reading and writing Crystallographic Information Format (CIF) files using
- the pymatgen.io.cifio module. A working version is provided in the
- dependencies directory of pymatgen.
-3. [pyspglib 1.2+](http://spglib.sourceforge.net/) : For symmetry finding using
- the pymatgen.symmetry package. Note that version 1.2 and above must be
- installed; older versions are not compatible. A working version is provided
- in the dependencies directory of pymatgen.
-4. VTK with Python bindings (http://www.vtk.org/): For visualization of crystal
+
+### Optional Python Libraries ###
+
+Optional python libraries that are required if you need certain features:
+
+1. scipy 0.10+ (highly recommended) - For use in Gaussian smearing and phase
+ diagram construction using scipy.spatial.Delaunay.
+2. matplotlib (highly recommended): For plotting (e.g., Phase Diagrams).
+3. PyCifRW (highly recommended): For reading and writing Crystallographic
+ Information Format (CIF) files. Get it from http://pycifrw.berlios.de/ or a
+ working version is provided in the dependencies directory of pymatgen.
+4. pyspglib 1.2+ (highly recommended): For symmetry finding. Needed if you are
+ using the pymatgen.symmetry, pymatgen.transformation and pymatgen.alchemy
+ packages. Get it at http://spglib.sourceforge.net/ or a working version is
+ provided in the dependencies directory of pymatgen.
+5. VTK with Python bindings (http://www.vtk.org/): For visualization of crystal
structures using the pymatgen.vis package.
-5. Atomistic Simulation Environment or ASE (https://wiki.fysik.dtu.dk/ase/):
- Optional. Install if you need to use the adapters in pymatgen.io.aseio
- between pymatgen's core Structure object and the Atoms object used by ASE.
-6. OpenBabel with Python bindings (http://openbabel.org). Optional. Install if
- you need to use the adapters in pymatgen.io.babelio between pymatgen's
- Molecule and OpenBabel's OBMol. Opens up input and output support for the
- very large number of input and output formats supported by OpenBabel.
+6. Atomistic Simulation Environment or ASE : Required for the usage of the
+ adapters in pymatgen.io.aseio between pymatgen's core Structure object and
+ the Atoms object used by ASE. Get it at https://wiki.fysik.dtu.dk/ase/.
+7. OpenBabel with Python bindings (http://openbabel.org). Required for the
+ usage of the adapters in pymatgen.io.babelio between pymatgen's Molecule
+ and OpenBabel's OBMol. Opens up input and output support for the very large
+ number of input and output formats supported by OpenBabel.
+8. nose - For complete unittesting. This is NOT optional for developers!
-## Optional non-Python programs ##
+### Optional non-Python programs ###
Optional non-python libraries (because no good pythonic alternative exists at
the moment) required only for certain features.
-1. [Qhull](http://www.qhull.org/) : Needed for bond length analysis
- (structure_analyzer.py). The executable qconvex and qvoronoi must be in the
+1. [Qhull](http://www.qhull.org/) : Needed for bond length analysis
+ (structure_analyzer.py), or if you use the use_external_qhull option in phase
+ diagram generation.. The executable qconvex and qvoronoi must be in the
path.
2. [ffmpeg](http://www.http://ffmpeg.org//) : Needed for generation of movies
(structure_vtk.py). The executable ffmpeg must be in the path.
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@@ -40,8 +40,9 @@ Optional non-Python programs
Optional non-python libraries (because no good pythonic alternative exists at
the moment) required only for certain features.
-1. Qhull : Needed for bond length analysis (structure_analyzer.py). The executable
- qconvex and qvoronoi must be in the path. Get it at http://www.qhull.org/.
+1. Qhull : Needed for bond length analysis (structure_analyzer.py), or if you
+ use the use_external_qhull option in phase diagram generation. The executable
+ qconvex and qvoronoi must be in the path.Get it at http://www.qhull.org/.
2. ffmpeg : Needed for generation of movies (structure_vtk.py). The executable
ffmpeg must be in the path. Get it at http://www.ffmpeg.org.

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