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Added info about building own CASTEP
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heatherkellyucl committed Oct 23, 2024
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Expand Up @@ -169,11 +169,8 @@ module load castep/19.1.1/intel-2019
gerun castep.mpi input
```

If you have access to the source code and wish to build your own copy, it has been suggested that compiling with these options (on Grace) gave a build that ran about 10% faster than the default compilation options:
```
make COMMS_ARCH=mpi SUBARCH=mpi FFT=mkl MATHLIBS=mkl10 BUILD=fast
```
Do check for numerical accuracy with any optimisations you carry out.
If building your own CASTEP, for version 23 onwards module load the newest `cmake` module we have and use the
newer cmake build system rather than make.


### Cctools
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