Difference between revisions of "Matgen toolkit"

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(Compile)
(Installation)
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== Installation ==
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== Descriptions ==
=== Environment ===
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=== Remove Solvents ===
# Linux
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=== Find Space Groups ===
# GCC-5.4.0, need to support C ++ 11 and above
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=== In-Cell ===
# Make
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=== ICSD' Classify And Unique ====
 
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=== CSD' Classify ===
=== Compile ===
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=== Format ===
# compile all files
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=== Splice Molecule ===
<pre>
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make or make all
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</pre>
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# compile specified function(rm_mof_solvents/find_space_groups/in_cell/ICSD_classify/CSD_classify/format) 
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<pre>
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make func
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</pre>
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# delete executable
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<pre>
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make clean
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</pre>
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=== Configuration ===
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# 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.
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<pre>
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  $ git clone https://github.com/atztogo/spglib.git
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  $ cd spglib
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  $ mkdir _build
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  $ cd _build
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  $ cmake ..
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  $ make
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  $ make install
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</pre>
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Revision as of 13:04, 14 February 2020

Descriptions

Remove Solvents

Find Space Groups

In-Cell

ICSD' Classify And Unique =

CSD' Classify

Format

Splice Molecule