Merge branch 'main' into feat/custom-mpi-types

quick_start.md

@@ -11,7 +11,7 @@ The Heat conda build includes all dependencies including OpenMPI.
 ```shell
 conda create --name heat_env
 conda activate heat_env
-conda -c conda-forge heat
+conda install -c conda-forge heat
 ```
 
 [Test](#test) your installation.
@@ -78,21 +78,34 @@ Local torch tensor on rank  1 :  tensor([5, 6, 7, 8, 9], dtype=torch.int32)
 
 3. [Fork](https://docs.github.com/en/get-started/quickstart/contributing-to-projects) or, if you have write access, clone the [Heat repository](https://github.com/helmholtz-analytics/heat).
 
-4. Create a virtual environment `heat_dev` with all dependencies via [heat_dev.yml](https://github.com/helmholtz-analytics/heat/blob/main/scripts/heat_dev.yml). Note that `heat_dev.yml` does not install Heat.
+4. **Setting up a dev-environment with CONDA:** Create a virtual environment `heat_dev` with all dependencies via [scripts/heat_dev.yml](https://github.com/helmholtz-analytics/heat/blob/main/scripts/heat_dev.yml). Note that `scripts/heat_dev.yml` does not install Heat.
 
     ```
-    conda env create -f heat_dev.yml
+    conda env create -f scripts/heat_dev.yml
     conda activate heat_dev
     ```
+    Note that in case you want to use a GPU while developing on your local machine, you need to set up a CUDA environment by using `scripts/heat_dev_cuda11.yml`for CUDA 11 or `scripts/heat_dev_cuda12.yml`for CUDA 12, respectively, instead of `scripts/heat_dev.yml`.
 
-5. In the `/heat` directory of your local repo, install the [pre-commit hooks]( https://pre-commit.com/):
+    **Setting up a dev-environment with PIP:** Create a virtual environment `heatenv` with `python -m venv <path_to_store_venvs>/heatenv`, and activate it by `source <path_to_store_venvs>/heatenv/bin/activate`. Then clone the Heat-repo from GitHub by
+
+    ```
+    git clone https://github.com/helmholtz-analytics/heat.git
+    ```
+
+     go to the Heat-folder (`cd heat`), and install (in editable fashion "`-e`") by
+
+    ```
+    pip install -e '.[hdf5, netcdf]'
+    ```
+
+6. In the `/heat` directory of your local repo, install the [pre-commit hooks]( https://pre-commit.com/):
 
     ```
     cd $MY_REPO_DIR/heat/
     pre-commit install
     ```
 
-6. Write and run (locally) [unit tests](https://docs.python.org/3/library/unittest.html) for any change you introduce. Here's a sample of our [test modules](https://github.com/helmholtz-analytics/heat/tree/main/heat/core/tests).
+7. Write and run (locally) [unit tests](https://docs.python.org/3/library/unittest.html) for any change you introduce. Here's a sample of our [test modules](https://github.com/helmholtz-analytics/heat/tree/main/heat/core/tests).
 
     Running all unit tests locally, e.g. on 3 processes:
 
@@ -125,6 +138,6 @@ Local torch tensor on rank  1 :  tensor([5, 6, 7, 8, 9], dtype=torch.int32)
     mpirun --tag-output -n 3 python -m unittest -vf
     ```
 
-7. After [making and pushing](https://docs.github.com/en/get-started/quickstart/contributing-to-projects#making-and-pushing-changes) your changes, go ahead and [create a Pull Request](https://docs.github.com/en/get-started/quickstart/contributing-to-projects#making-a-pull-request). Make sure you go through the Due Diligence checklist (part of our PR template). Consider [allowing us to edit your branch](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/working-with-forks/allowing-changes-to-a-pull-request-branch-created-from-a-fork#enabling-repository-maintainer-permissions-on-existing-pull-requests) for a smoother review process.
+8. After [making and pushing](https://docs.github.com/en/get-started/quickstart/contributing-to-projects#making-and-pushing-changes) your changes, go ahead and [create a Pull Request](https://docs.github.com/en/get-started/quickstart/contributing-to-projects#making-a-pull-request). Make sure you go through the Due Diligence checklist (part of our PR template). Consider [allowing us to edit your branch](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/working-with-forks/allowing-changes-to-a-pull-request-branch-created-from-a-fork#enabling-repository-maintainer-permissions-on-existing-pull-requests) for a smoother review process.
 
     ## Thank you so much for your time!

scripts/heat_dev.yml

@@ -3,12 +3,12 @@ channels:
   - conda-forge
   - defaults
 dependencies:
-  - python=3.10
+  - python=3.11
   - openmpi
   - mpi4py
   - h5py[version='>=2.9',build=mpi*]
   - netcdf4
-  - pytorch
+  - pytorch>=1.11.0,<2.2.3[channel=pytorch]
   - torchvision
   - scipy
   - pre-commit

scripts/heat_dev_cuda11.yml

@@ -0,0 +1,19 @@
+name: heat_dev_cuda11
+channels:
+  - conda-forge
+  - defaults
+  - pytorch
+  - nvidia
+dependencies:
+  - python=3.11
+  - openmpi
+  - mpi4py
+  - h5py[version='>=2.9',build=mpi*]
+  - netcdf4
+  - pytorch=2.2.2
+  - pytorch-cuda=11.8
+  - torchvision
+  - scipy
+  - pre-commit
+  - black
+  - flake8

scripts/heat_dev_cuda12.yml

@@ -0,0 +1,19 @@
+name: heat_dev_cuda12
+channels:
+  - conda-forge
+  - defaults
+  - pytorch
+  - nvidia
+dependencies:
+  - python=3.11
+  - openmpi
+  - mpi4py
+  - h5py[version='>=2.9',build=mpi*]
+  - netcdf4
+  - pytorch=2.2.2
+  - pytorch-cuda=12.1
+  - torchvision
+  - scipy
+  - pre-commit
+  - black
+  - flake8