@@ -12,12 +12,19 @@ The SSCHA code comes as a python library, with computationally intense part spee
1212
1313
1414```
15- conda create -n sscha -c conda-forge python=3.10 gfortran libblas lapack openmpi julia openmpi-mpicc pip numpy scipy spglib=2.2
15+ conda create -n sscha -c conda-forge python=3.10 gfortran=11 libblas lapack openmpi julia openmpi-mpicc pip=23 numpy=1.26 scipy=1.10 spglib=2.2 setuptools=64
1616conda activate sscha
1717pip install ase julia mpi4py
1818pip install cellconstructor python-sscha tdscha
1919```
2020
21+ Note, the first time you will startup a sscha calculation, the code will try to download extra packages to setup the python
22+ julia interface. This process may fail if you do not have an internet connection available, or if the julia installation failed.
23+ Note, this is not mandatory, as the code will simply fallback to the old fortran implementation (before 1.4), and continue to run.
24+
25+ If you want the julia speedup, see the section on Manual installation to preconfigure correctly your system.
26+
27+
2128## Video lessons from the 2023 School are available
2229
2330The full recordings, both of theoretical lectures, tutorials and Hands-on sessions can be found
@@ -81,12 +88,14 @@ First make sure you have anaconda installed [(install anaconda)](https://www.ana
8188
8289The following commands are sufficient to install the full sscha suite and its dependencies.
8390
84- ```
85- conda create -n sscha -c conda-forge python=3.10 gfortran libblas lapack openmpi julia openmpi-mpicc pip numpy scipy spglib
86- conda activate sscha
87- pip install ase julia mpi4py
88- pip install cellconstructor python-sscha tdscha
8991```
92+ conda create -n sscha -c conda-forge python=3.10 gfortran=11 libblas lapack openmpi julia openmpi-mpicc pip=23 numpy=1.26 scipy=1.10 spglib=2.2 setuptools=64
93+ conda activate sscha
94+ pip install ase julia mpi4py
95+ pip install cellconstructor python-sscha tdscha
96+ ```
97+
98+ If you get an error of using Julia, try to install julia from the official website and see the passages reported in the Manual installation.
9099
91100To activate the environment and execute the SSCHA, run
92101
0 commit comments