You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
To activate the environment and execute the SSCHA, run
93
92
94
-
.. code:: console
95
-
93
+
```
96
94
conda activate sscha
95
+
```
97
96
98
97
99
-
Manual installation
100
-
-------------------
98
+
## Manual installation
101
99
102
100
The SSCHA benefits from julia being installed in the system. If present,
103
101
it will be automatically used to speedup the calculation.
104
102
105
103
To install julia, refer to the official website [julialang.org/downloads/](https://julialang.org/downloads/)
106
104
Alternatively, to install julia on linux we can employ juliaup:
107
105
108
-
.. code:: console
109
-
106
+
```
110
107
curl -fsSL https://install.julialang.org | sh
108
+
```
111
109
112
110
Hit enter when asked to install julia.
113
111
114
112
Then, install the python bindings for julia with
115
113
116
-
.. code:: console
117
-
114
+
```
118
115
pip install julia
119
-
116
+
```
120
117
121
118
The tdscha extension to compute Raman and IR requires some additional julia packages that can be installed within a julia terminal. Update your configuration to have access to the newly installed julia
122
119
123
-
.. code:: console
124
-
120
+
```
125
121
source ~/.bashrc
122
+
```
126
123
127
124
Then, open a terminal and type `julia`. Inside the julia prompt, type `]`. The prompt should change color and display the julia version ending with `pkg>`
This should install the required libraries. Press backspace to return to the standard julia prompt and exit with
136
133
137
-
.. code:: julia
138
-
134
+
```
139
135
julia> exit()
136
+
```
140
137
141
138
Now, you should be able to exploit the julia speedup in the TDSCHA calculations. It is not required to install julia before TDSCHA, it can also be done in a later moment.
142
139
143
140
144
-
Compiling SSCHA
145
-
~~~~~~~~~~~~~~~
141
+
### Compiling SSCHA
146
142
147
143
Once the prerequisites have been installed, python-sscha can be downloaded and installed with
148
144
149
-
.. code:: console
150
-
145
+
```
151
146
pip install cellconstructor python-sscha
152
-
147
+
```
153
148
154
149
Alternatively, it is possible to use the most recent version from the [SSCHA GitHub](https://github.com/SSCHAcode) repository, under CellConstructor and python-sscha repositories. The installation is performed in this case with
155
150
156
-
.. code:: console
157
151
152
+
```
158
153
pip install .
154
+
```
159
155
160
-
161
-
Personalize the compiler
162
-
~~~~~~~~~~~~~~~~~~~~~~~~
156
+
### Personalize the compiler
163
157
164
158
If you have multiple compilers installed, and want to force pip to employ a specific fortran compiler, you can specify its path in the FC environment variable. Remember that the compiler employed to compile the code should match with the linker, indicated in the LDSHARED variable.
0 commit comments