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Update documentation on fastexcel dependancy
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SunyongKwon committed Jul 15, 2024
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13 changes: 9 additions & 4 deletions README.md
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Expand Up @@ -28,12 +28,17 @@ For details, check out the example directory and [Features and Examples](https:/


## Additional note
Examples in Equilipy uses `polars` dataframe for fast data processing. If you are using old CPUs, install
Examples in Equilipy uses `polars` dataframe for fast data processing. In particular, example 3 requires `fastexcel` as the optional dependancy in `polars`.
Install `fastexcel` via
```
pip install polars-lts-cpu
pip install fastexcel
```
If you are using large dataset (> 4billion), install
Additionally, if you are using large dataset (> 4billion), install
```
pip install polars-u64-idx
```
For details, check out [polars](https://docs.pola.rs/).
If you are using old CPUs, install
```
pip install polars-lts-cpu
```
For details, check out [polars dependencies](https://docs.pola.rs/api/python/stable/reference/api/polars.show_versions.html).
6 changes: 5 additions & 1 deletion docs/features.md
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Expand Up @@ -123,7 +123,11 @@ Calculating multiple NTP conditions are also available using a batch process. By
{: .warning }
`multiprocessing` calls python script multiple times. Users should ensure using `if __name__ == "__main__":` in their main script.

An example of calculating batch equilibrium is given in [Example03][example03]. [Polars][polars] is used for reading large input data from an `Excel` file.
An example of calculating batch equilibrium is given in [Example03][example03].

{: .note }
[Polars][polars] is used for reading large input data from an `Excel` file, which requires `fastexcel` as the optional dependancy. Install `fastexcel` via
```pip install fastexcel```


```
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4 changes: 2 additions & 2 deletions docs/index.md
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Expand Up @@ -40,11 +40,11 @@ Examples in `equilipy` uses `polars` dataframe for fast data processing. If you

## About the project

Euqilipy is © 2024-{{ "now" | date: "%Y" }} by [U.S. Department of Energy](https://doi.org/10.11578/dc.20240312.4).
Equilipy is © 2024-{{ "now" | date: "%Y" }} by [U.S. Department of Energy](https://doi.org/10.11578/dc.20240312.4).

### License

Euqilipy is distributed by an [BSD 3-Clause License](https://github.com/ORNL/Equilipy/blob/main/LICENSE).
Equilipy is distributed by an [BSD 3-Clause License](https://github.com/ORNL/Equilipy/blob/main/LICENSE).

### Code of Conduct

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21 changes: 19 additions & 2 deletions docs/preinstall.md
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Expand Up @@ -6,7 +6,7 @@ nav_order: 2
---

# Before installation
## Single computing nodes (desktop/laptop)
## Install Compilers in Single computing nodes (desktop/laptop)
`equilipy` requires a Fortran compiler in the local environment.
To install gfortran using `conda`,
for **Linux**:
Expand Down Expand Up @@ -43,7 +43,7 @@ To install gfortran on **Windows**,

`equilipy` also requires Python version 3.9 and above. The Fortran backend needs to be compiled through the f2py module in `numpy` which requires `meson` and `ninja`. The `wheel` library is used for packaging. These can both be installed through pip.

## Multiple computing nodes (HPC) on Linux
## Install Compilers in Multiple computing nodes (HPC) on Linux
`equilipy` uses `mpi4py` to interface with MPI tools.
To install OpenMPI, mpi4py, and gfortran without using **sudo** privilage, we recommand install gfortran, OpenMPI, and mpi4py using `conda`:
```
Expand All @@ -66,3 +66,20 @@ for **Fedora** and **Red Hat Enterprise Linux**
sudo dnf install gcc-fortran
sudo dnf install openmpi openmpi-devel
```


## Depenancy to Polars
`equilipy` uses `polars` dataframe for fast data processing. To process excel data, `polars` requires `fastexcel` as an optional dependancy.
Install `fastexcel` via
```
pip install fastexcel
```
Additionally, if you are using large dataset (> 4billion), install
```
pip install polars-u64-idx
```
If you are using old CPUs, install
```
pip install polars-lts-cpu
```
For details, check out [polars dependencies](https://docs.pola.rs/api/python/stable/reference/api/polars.show_versions.html).
2 changes: 1 addition & 1 deletion setup.py
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Expand Up @@ -73,7 +73,7 @@ def compile_fortran(self, ext):

setup(
name='equilipy',
version='0.1.1',
version='0.1.3',
author='Sunyong Kwon',
author_email='sunyong.kwon@mail.mcgill.ca',
license='BSD-3',
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