Difference between revisions of "Matgen toolkit"

Revision as of 13:04, 14 February 2020

@@ Line 1: / Line 1: @@
-== Installation ==
+== Descriptions ==
-=== Environment ===
+=== Remove Solvents ===
-# Linux
+=== Find Space Groups ===
-# GCC-5.4.0, need to support C ++ 11 and above
+=== In-Cell ===
-# Make
+=== ICSD' Classify And Unique ====
+=== CSD' Classify ===
-=== Compile ===
+=== Format ===
-# compile all files
+=== Splice Molecule ===
-<pre>
-make or make all
-</pre>
-# compile specified function(rm_mof_solvents/find_space_groups/in_cell/ICSD_classify/CSD_classify/format)
-<pre>
-make func
-</pre>
-# delete executable
-<pre>
-make clean
-</pre>
-=== Configuration ===
-# The program "Find Space Groups" is based on [https://github.com/atztogo/spglib (spglib)]. To use this function, you need to install and configure spglib.
-<pre>
-  $ git clone https://github.com/atztogo/spglib.git
-  $ cd spglib
-  $ mkdir _build
-  $ cd _build
-  $ cmake ..
-  $ make
-  $ make install
-</pre>