mirror of https://github.com/phonopy/phono3py.git
Update document on installation
This commit is contained in:
Atsushi Togo
parent
6578d07e23
commit
374b47499d
|
|
@ -61,6 +61,7 @@ See an example at {ref}`install_an_example`. In the standard output, flags and
|
|||
libraries found by cmake are shown. Please carefully check if those
|
||||
configurations are expected ones or not.
|
||||
|
||||
(install_without_lapacke)=
|
||||
### Building without linking LAPACKE
|
||||
|
||||
**Experimental**
|
||||
|
|
@ -118,7 +119,14 @@ wrong python libraries can be imported.
|
|||
For x86-64 system:
|
||||
|
||||
```bash
|
||||
% conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler "libblas=*=*mkl" spglib mkl-include cmake
|
||||
% conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler cmake spglib
|
||||
```
|
||||
|
||||
Unless {ref}`install_without_lapacke`, the following packages will be
|
||||
necessary to compile phono3py:
|
||||
|
||||
```bash
|
||||
% conda install "libblas=*=*mkl" mkl-include
|
||||
```
|
||||
|
||||
A libblas library can be chosen among `[openblas, mkl, blis, netlib]`. If
|
||||
|
|
@ -128,20 +136,21 @@ wrong python libraries can be imported.
|
|||
% conda install "libblas=*=*openblas"
|
||||
```
|
||||
|
||||
For macOS ARM64 system, currently only openblas can be chosen:
|
||||
For macOS ARM64 system:
|
||||
|
||||
```bash
|
||||
% conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler spglib cmake openblas
|
||||
% conda install numpy scipy h5py pyyaml matplotlib-base c-compiler cxx-compiler spglib cmake
|
||||
```
|
||||
|
||||
Note that using hdf5 files on NFS mounted file system, you may have to disable
|
||||
file locking by setting
|
||||
Unless {ref}`install_without_lapacke`, the following package will be
|
||||
necessary to compile phono3py:
|
||||
|
||||
```bash
|
||||
export HDF5_USE_FILE_LOCKING=FALSE
|
||||
% conda install openblas
|
||||
```
|
||||
|
||||
Install the latest phonopy and phono3py from github sources:
|
||||
The latest phonopy and phono3py are obtained from github, and they are
|
||||
compiled and installed by:
|
||||
|
||||
```bash
|
||||
% mkdir dev
|
||||
|
|
@ -154,20 +163,29 @@ wrong python libraries can be imported.
|
|||
% pip install . -vvv
|
||||
```
|
||||
|
||||
The editable install (`pip install -e`) may not work depending on the
|
||||
computer environment. The conda packages dependency can often change and this
|
||||
recipe may not work properly. So if you find this instruction doesn't work,
|
||||
it is very appreciated if letting us know it in the phonopy mailing list.
|
||||
## Dependent libraries
|
||||
|
||||
### OpenMP
|
||||
|
||||
#### GCC on Ubuntu
|
||||
|
||||
With system provided gcc, `libgomp1` may be necessary to enable OpenMP
|
||||
multithreading support. This library is probably installed already in your
|
||||
system. If you don't have it and you use Ubuntu linux, it is installed by:
|
||||
|
||||
```bash
|
||||
% sudo apt-get install libgomp1
|
||||
```
|
||||
|
||||
(install_lapacke)=
|
||||
## Installation of LAPACKE
|
||||
### LAPACKE
|
||||
|
||||
LAPACK library is used in a few parts of the code to diagonalize matrices.
|
||||
LAPACK*E* is the C-wrapper of LAPACK and LAPACK relies on BLAS. Both
|
||||
single-thread or multithread BLAS can be used in phono3py. In the following,
|
||||
multiple different ways of installation of LAPACKE are explained.
|
||||
|
||||
### OpenBLAS provided by conda
|
||||
#### OpenBLAS provided by conda
|
||||
|
||||
The installation of LAPACKE is easy by conda. It is:
|
||||
|
||||
|
|
@ -175,7 +193,7 @@ The installation of LAPACKE is easy by conda. It is:
|
|||
% conda install -c conda-forge openblas
|
||||
```
|
||||
|
||||
### Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)
|
||||
#### Netlib LAPACKE provided by Ubuntu package manager (with single-thread BLAS)
|
||||
|
||||
LAPACKE (http://www.netlib.org/lapack/lapacke.html) can be installed from the
|
||||
Ubuntu package manager (`liblapacke` and `liblapacke-dev`):
|
||||
|
|
@ -184,7 +202,17 @@ Ubuntu package manager (`liblapacke` and `liblapacke-dev`):
|
|||
% sudo apt-get install liblapack-dev liblapacke-dev
|
||||
```
|
||||
|
||||
(install_openmp)=
|
||||
## Using HDF5 files on NFS mounted file system
|
||||
|
||||
If you are using HDF5 files on an NFS-mounted file system, you might need to
|
||||
disable file locking. This can be done by setting the following environment
|
||||
variable:
|
||||
|
||||
```bash
|
||||
export HDF5_USE_FILE_LOCKING=FALSE
|
||||
```
|
||||
|
||||
<!-- (install_openmp)=
|
||||
## Multithreading and its controlling by C macro
|
||||
|
||||
Phono3py uses multithreading concurrency in two ways. One is that written in the
|
||||
|
|
@ -201,17 +229,7 @@ be deactivated at the compilation time. This is achieved by setting the C macro
|
|||
`MULTITHREADED_BLAS`, which can be written in `CMakeLists.txt`. Deactivating the
|
||||
multithreading of BLAS using the environment variables is not recommended
|
||||
because it is also used in the non-nested parts of the code and these
|
||||
multithreadings are unnecessary to be deactivated.
|
||||
|
||||
### OpenMP library of gcc
|
||||
|
||||
With system provided gcc, `libgomp1` may be necessary to enable OpenMP
|
||||
multithreading support. This library is probably installed already in your
|
||||
system. If you don't have it and you use Ubuntu linux, it is installed by:
|
||||
|
||||
```bash
|
||||
% sudo apt-get install libgomp1
|
||||
```
|
||||
multithreadings are unnecessary to be deactivated. -->
|
||||
|
||||
## Trouble shooting
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue