Merge pull request #1 from graeter-group/patch_readme

added gitignore and updated readme instructions

Author: emerbitz

.gitignore

@@ -0,0 +1,5 @@
+*.egg-info
+*/__pycache__
+*.log
+build/
+.hypothesis/

README.md

@@ -23,10 +23,6 @@ The following tutorials are avaiable as Google Colab notebooks and hence do not
 pip install gmx-top4py
 ```
 
-### From TestPyPI
-```bash
-pip install --index-url https://test.pypi.org/simple --extra-index-url https://pypi.org/simple gmx-top4py
-```
 ### From source via uv
 Clone repository and move into
 ```bash
@@ -45,3 +41,17 @@ Verify install by running the tests
 ```bash
 pytest tests
 ```
+
+### From source via conda/pip
+Clone repository and move into
+```bash
+git clone git@github.com:graeter-group/gmx-top4py.git
+cd gmx-top4py
+conda create -n gmx-top4py python -y
+conda activate gmx-top4py
+pip install -e '.[dev]' # install with dev dependencies
+```
+Verify install by running the tests
+```bash
+pytest tests
+```

pyproject.toml

@@ -7,7 +7,7 @@ name = "gmx-top4py"
 version = "0.1.1"
 description = "A Python library to parse GROMACS topology files and alter associated force fields parameters."
 license-files = ["LICEN[CS]E*"]
-authors = [{ name = "graeter-group", email = "ak-graeter@mpip-mainz.mpg.de"}]
+authors = [{ name = "graeter-group"}]
 classifiers = [
   "Programming Language :: Python :: 3",
   "Operating System :: OS Independent",