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update doc
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shaoxc committed Nov 19, 2024
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6 changes: 3 additions & 3 deletions README.md
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- NSF for funding the Quantum-Multiscale collaboration

## Requirements
- [Python](https://www.python.org/) (>=3.8)
- [NumPy](https://docs.scipy.org/doc/numpy/reference/) (>=1.18.0)
- [f90wrap](https://github.com/jameskermode/f90wrap) (>=0.2.8)
- [Quantum ESPRESSO ](https://gitlab.com/QEF/q-e/-/releases/qe-7.2) (==7.2)
- [Python](https://www.python.org/) (>=3.8)
- [NumPy](https://docs.scipy.org/doc/numpy/reference/)
- [f90wrap](https://github.com/jameskermode/f90wrap)
- Compiler ([GNU](https://gcc.gnu.org/fortran/)(Recommended) or [Intel](https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/fortran-compiler.html))

## Installation
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10 changes: 10 additions & 0 deletions doc/source/faq.rst
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Support real-time TDDFT by using `ce-tddft <https://github.com/dceresoli/ce-tddft>`__. And the real-time TDDFT also support adding/replacing external potential.

Can I use CMake for QE installation?
------------------------------------

No. Please use the traditional `configure` way to compile QE.

Running
=======

*Error in routine allocate_fft* or *Error in routine fft_type_set*
-------------------------------------------------------------------

The qepy has to be imported before the mpi4py package. The simplest approach to fix is add ``import qepy`` as the first line of the script.

Some Intel MKL errors occur. What do I do?
----------------------------------------------

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13 changes: 6 additions & 7 deletions doc/source/install.rst
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============

- `Python <https://www.python.org/>`__ (>=3.8)
- `NumPy <https://docs.scipy.org/doc/numpy/reference/>`__ (>=1.18.0)
- `f90wrap <https://github.com/jameskermode/f90wrap>`__ (>=0.2.14)
- `Quantum ESPRESSO <https://gitlab.com/QEF/q-e/-/releases/qe-7.2>`__
(==7.2)
- `Quantum ESPRESSO <https://gitlab.com/QEF/q-e/-/releases/qe-7.2>`__ (==7.2)
- `NumPy <https://numpy.org/doc/stable/reference/>`__
- `f90wrap <https://github.com/jameskermode/f90wrap>`__
- Compiler (`GNU <https://gcc.gnu.org/fortran/>`__\ (Recommended) or
`Intel <https://software.intel.com/content/www/us/en/develop/tools/oneapi/components/fortran-compiler.html>`__)
`Intel <https://www.intel.com/content/www/us/en/developer/tools/oneapi/fortran-compiler.html>`__)

Optional (highly recommended):
------------------------------
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.. code:: shell
git clone --recurse-submodules https://gitlab.com/shaoxc/qepy.git
python -m pip install -U ./qepy
python -m pip install ./qepy
or with all features:

.. code:: shell
oldxml=yes ldau=yes tddft=yes python -m pip install -U ./qepy
tddft=yes python -m pip install ./qepy
Example on Ubuntu 22.04
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