Update requirements, add tests

Author: lorenzotomada

.gitignore

@@ -185,3 +185,5 @@ docs/_*
 
 #skbuild folder
 skbuild/*
+data/*
+*.swp

README.md

@@ -6,11 +6,26 @@ This repository contains the final project for the course in Development Tools i
 
 
 TO DO:
-1) Integrate the new code in the parallel solver
-2) Profile runtime and memory usage, saving the results and plotting
-3) Runtime vs matrix size comparison (follow in detail the instructions on the course repo)
-4) Accuracy vs efficiency
-5) Script to run on Ulysses
-6) Add missing tests
-7) Possibly delete eigenvalues\_np and so on, which I inserted because I thought it was not going to be necessary to compute the eigenvectors, making these wrappers useless
-8) Write missing documentation
+1) Profile runtime and memory usage, saving the results and plotting
+2) Runtime vs matrix size comparison (follow in detail the instructions on the course repo)
+3) Accuracy vs efficiency
+4) Add missing tests
+
+# To install using Ulysses:
+```bash
+source shell/submit.sh
+```
+The previous line will load CMake and gcc. Both are needed to compile the project.
+In addition, it will enable the istallation of `mpi4py`.
+After that, you can just write
+```bash
+python -m pip install .
+```
+
+## Additional note
+There is the possibility that you may need to write the following command:
+```bash
+conda install -c conda-forge gxx
+```
+Notice that you should first try *without* using that command, as the normal installation is expected to work.
+This is likely a consequence of the fact that we are using a `setup.py` file in order to automatically compile a `C++` file when `pip install .` is executed.

requirements.txt

@@ -19,6 +19,7 @@ llvmlite==0.44.0
 MarkupSafe==3.0.2
 matplotlib==3.10.0
 memory-profiler==0.61.0
+mpi4py==4.0.3
 mypy-extensions==1.0.0
 numba==0.61.0
 numpy==2.1.3

shell/submit.sh

@@ -1,4 +1,4 @@
-#!/bin/bash
-
 module load cmake/3.29.1
 module load intel/2021.2
+# Comment the following line if you are not interested in running using MPI
+module load openmpi3/3.1.4

src/pyclassify/eigenvalues.py

@@ -17,6 +17,7 @@
 
 def eigenvalues_np(A, symmetric=True):
     """
+    Wrapper for the np eigenvalue solver. This function is only used in tests for better readability.
     Compute the eigenvalues of a square matrix using NumPy's `eig` or `eigh` function.
 
     This function checks if the input matrix is square (and is actually a matrix) using