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Fixed documentation
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scemama committed Jan 23, 2024
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3 changes: 2 additions & 1 deletion README.md
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![QMC=Chem logo](https://github.com/trex-coe/qmcchem2/raw/master/docs/QmcChemLogo.png)
![QMC=Chem logo](https://github.com/trex-coe/qmcchem2/raw/master/docs/source/_static/QmcChemLogo.png)

This repository contains version 2 of QMC=Chem.
Version 1 is available on [GitLab](https://gitlab.com/scemama/qmcchem).
QMC=Chem is a quantum Monte Carlo program meant to be used after
preparing a trial wave function with the
[Quantum Package](https://github.com/quantumpackage/qp2) code.

The documentation is available on [ReadTheDocs](https://qmcchem2.readthedocs.io/en/latest/index.html).

Requirements
------------
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2 changes: 1 addition & 1 deletion docs/source/faq.rst
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Expand Up @@ -40,7 +40,7 @@ while working with QMC=Chem, along with solutions and advice for each scenario.

**Solution**: If I/O is a bottleneck, consider increasing the block time so that computing a block takes at least twice as long as communicating results. This adjustment can help balance computation and I/O operations, improving overall efficiency.

5. **Slow `qmcchem result` Command**
5. **Slow ``qmcchem result`` Command**

**Issue**: The ``qmcchem result`` command takes a long time to execute.

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2 changes: 0 additions & 2 deletions docs/source/index.rst
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refs



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10 changes: 5 additions & 5 deletions docs/source/installation.rst
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Expand Up @@ -50,19 +50,19 @@ To compile QMC=Chem, execute the following commands:
./autogen.sh
./configure && make
After compilation, it's necessary to set up the environment for QMC=Chem. The environment variables are specified in the `qmcchemrc` file:
After compilation, it's necessary to set up the environment for QMC=Chem. The environment variables are specified in the ``qmcchemrc`` file:

.. code-block:: bash
source qmcchemrc
Set the `QMCCHEM_NIC` environment variable to the appropriate network interface, typically `ib0` on HPC systems.
If needed, set `QMCCHEM_IO=b` to store the results in binary format to accelerate post-processing.
Set the ``QMCCHEM_NIC`` environment variable to the appropriate network interface, typically ``ib0`` on HPC systems.
If needed, set ``QMCCHEM_IO=b`` to store the results in binary format to accelerate post-processing.

Tuning for HPC Systems
----------------------

For optimal performance, the Intel compiler is recommended. If using gfortran version 12 or higher, add the `-fallow-argument-mismatch` option.
For optimal performance, the Intel compiler is recommended. If using gfortran version 12 or higher, add the ``-fallow-argument-mismatch`` option.

Example configurations:

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File Preparation
----------------

To prepare files for QMC=Chem, the `save_for_qmcchem` plugin must be installed in Quantum Package:
To prepare files for QMC=Chem, the ``save_for_qmcchem`` plugin must be installed in Quantum Package:

.. code-block:: bash
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4 changes: 2 additions & 2 deletions docs/source/usage.rst
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Expand Up @@ -13,7 +13,7 @@ Preparing the System with Quantum Package

1. **Create the EZFIO Database**

Begin by creating an `xyz` file with the nuclear coordinates of the system. For a water molecule:
Begin by creating an ``xyz`` file with the nuclear coordinates of the system. For a water molecule:

.. code-block:: bash
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2. **Understanding the ``qmcchem`` Command**
The `qmcchem` command is central to operations in QMC=Chem. Running it without arguments displays a help message:
The ``qmcchem`` command is central to operations in QMC=Chem. Running it without arguments displays a help message:
.. code-block:: none
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