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18 changes: 15 additions & 3 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -36,18 +36,30 @@ Below we provide instructions for `pip` installation.

To build the package from source, run:

```bash
pip install 'ermsfkit @ git+https://github.com/pablo-arantes/ermsfkit.git'

or

git clone https://github.com/pablo-arantes/ermsfkit.git
pip install .
```
pip install git+https://github.com/pablo-arantes/ermsfkit.git

To install the package with demo data, run:

```bash
pip install 'ermsfkit[demo] @ git+https://github.com/pablo-arantes/ermsfkit.git'

or

git clone https://github.com/pablo-arantes/ermsfkit.git
pip install ermsfkit/
pip install '.[demo]'
```

#### Usage
Below we provide an example of use:

```
```python
from eRMSF import ermsfkit
import MDAnalysis as mda
import matplotlib.pyplot as plt
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428 changes: 192 additions & 236 deletions eRMSF.ipynb

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25 changes: 25 additions & 0 deletions eRMSF/tests/test_install_extra_tag.py
Original file line number Diff line number Diff line change
@@ -0,0 +1,25 @@
import sys
import subprocess
import os

import pytest



@pytest.mark.parametrize(
'command, has_test_data_dep',
[
([sys.executable, '-m','pip', 'install', '.'], False),
([sys.executable, '-m','pip', 'install', '.[demo]'], True),
]
)
def test_install_cmd_pip_local(command: list, has_test_data_dep: bool):
command.append('--dry-run')
ret=subprocess.check_output(command)

# raise RuntimeError(ret)

ret_has_test_data_dep = 'MDAnalysisTests' in ret.decode()
assert ret_has_test_data_dep == has_test_data_dep


7 changes: 6 additions & 1 deletion pyproject.toml
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ readme = "README.md"
requires-python = ">=3.9"
dependencies = [
"MDAnalysis>=2.0.0",
"MDAnalysisTests>=2.7.0",

]
keywords = [
"molecular simulations",
Expand All @@ -29,6 +29,11 @@ dynamic = [
]

[project.optional-dependencies]

demo = [
"MDAnalysisTests>=2.7.0",
]

test = [
"pytest>=6.0",
"pytest-xdist>=2.5",
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