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4 | 4 | Introduction |
5 | 5 | ============ |
6 | 6 |
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7 | | -Website for more information [sscha.eu](http://sscha.eu/). |
| 7 | +Tutorials and documentation can be found at `www.sscha.eu <https://sscha.eu/>`_. |
8 | 8 |
|
9 | | -The full documentation of the package is in the [python-sscha.pdf](https://github.com/SSCHAcode/python-sscha/blob/master/python-sscha.pdf) file, in the root directory of this repository |
10 | 9 |
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| 10 | +Video lessons from the 2023 School are available |
| 11 | +================================================= |
11 | 12 |
|
12 | | -Subscriptions to the 2023 School are open! |
13 | | -========================================== |
14 | | - |
15 | | -Visit the official [webpage](http://sscha.eu/Schools/2023/home/) to learn more about the in presence school on the sscha code about how to compute thermodynamic properties of the matter, accounting for anharmonicity and quantum fluctuations of ions! |
16 | | -The school will be held in San Sebastian, Spain, between 26-30 June. |
| 13 | +The full recordings, both of theoretical lectures, tutorials and Hands-on sessions can be found |
| 14 | +in our youtube channel `SSCHAcode <https://www.youtube.com/@SSCHAcode>`_ |
17 | 15 |
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18 | 16 |
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19 | 17 |
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@@ -47,12 +45,39 @@ What are you waiting for? Download and install python-sscha, and start enjoying |
47 | 45 | How to install |
48 | 46 | ============== |
49 | 47 |
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50 | | -The SSCHA code is a collection of 2 python packages: CellConstructor and python-sscha. |
51 | | -In this guide, we refer to the installation of python-sscha. |
| 48 | +The SSCHA code is a collection of 3 python packages: CellConstructor, python-sscha and tdscha. |
| 49 | + |
| 50 | +- `CellConstructor <https://github.com/SSCHAcode/CellConstructor>`_ : utility to manage phonon dispersions, atomic structures and crystal symmetries |
| 51 | +- `sscha <https://github.com/SSCHAcode/python-sscha>`_ : This repository, relax with anharmonicity and compute static linear response properties. |
| 52 | +- `tdscha <https://github.com/SSCHAcode/tdscha>`_ : Compute the dynamical linear response (Raman and IR, spectral functions) |
| 53 | + |
| 54 | +More details about installations are in the official website `www.sscha.eu <https://sscha.eu/download>`_ |
| 55 | + |
| 56 | +Install with Anaconda |
| 57 | +--------------------- |
| 58 | + |
| 59 | +The easiest way to install the code is through anaconda. |
| 60 | +First make sure you have anaconda installed `(install anaconda) <https://www.anaconda.com/download>`_ |
| 61 | + |
| 62 | +The following commands are sufficient to install the full sscha suite and its dependencies. |
| 63 | + |
| 64 | +.. code:: console |
| 65 | + |
| 66 | + conda create -n sscha -c conda-forge python=3.10 gfortran libblas lapack openmpi julia openmpi-mpicc pip numpy scipy spglib |
| 67 | + conda activate sscha |
| 68 | + pip install ase julia mpi4py |
| 69 | + pip install cellconstructor python-sscha tdscha |
| 70 | +
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| 71 | +To activate the environment and execute the SSCHA, run |
| 72 | + |
| 73 | +.. code:: console |
| 74 | +
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| 75 | + conda activate sscha |
| 76 | +
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52 | 77 |
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53 | 78 |
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54 | | -Requirements |
55 | | ------------- |
| 79 | +Manual installation |
| 80 | +------------------- |
56 | 81 |
|
57 | 82 | To install python-sscha you need: |
58 | 83 | 1. python (either 2.7 or 3.*) |
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