Difference between revisions of "Matgen toolkit"
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=== Compile === | === Compile === | ||
# compile all files - `make` or `make all` | # compile all files - `make` or `make all` | ||
| − | # compile specified function( | + | # compile specified function(rm_mof_solvents/find_space_groups/in_cell/ICSD_classify/CSD_classify/format) |
| + | <pre> | ||
| + | make func | ||
| + | </pre> | ||
# delete executable - `make clean` | # delete executable - `make clean` | ||
=== Configuration === | === Configuration === | ||
| − | # The program `Find Space Groups` is based on [ | + | # 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> | <pre> | ||
$ git clone https://github.com/atztogo/spglib.git | $ git clone https://github.com/atztogo/spglib.git | ||
Revision as of 14:30, 11 February 2020
Installation
Environment
- Linux
- GCC-5.4.0, need to support C ++ 11 and above
- Make
Compile
- compile all files - `make` or `make all`
- compile specified function(rm_mof_solvents/find_space_groups/in_cell/ICSD_classify/CSD_classify/format)
make func
- delete executable - `make clean`
Configuration
- The program `Find Space Groups` is based on (spglib). To use this function, you need to install and configure spglib.
$ git clone https://github.com/atztogo/spglib.git $ cd spglib $ mkdir _build $ cd _build $ cmake .. $ make $ make install
