diff --git a/README.md b/README.md index c184748c..cb90f05b 100644 --- a/README.md +++ b/README.md @@ -7,8 +7,8 @@ MechDriver is the main driver for executing AutoMech workflows. MechDriver can be installed by your favorite conda package manager from the [`auto-mech` channel](https://anaconda.org/Auto-Mech/mechdriver), with dependencies from the `conda-forge` channel. -We would highly recommend the Pixi package manager, which you can install in -under a minute with [this command](https://pixi.sh/latest/#installation). +We would highly recommend the Pixi package manager, which you can easily install +with [this command](https://pixi.sh/latest/#installation). The Pixi command to install MechDriver is as follows. ``` pixi global install mechdriver -c conda-forge -c auto-mech @@ -19,7 +19,56 @@ special permissions, so you can do this anywhere. If you prefer, Pixi also allows you to install the code into [a local workspace environment](https://pixi.sh/latest/first_workspace/). -### Developer Setup +If the installation worked, you should have `mechdriver` and `mechanalyzer` in +your path. +You can check this by running the following help commands. +``` +mechdriver --help +mechanalyzer --help +``` +Note that, if you are not using a globally installed version of the code, you +will need to activate the appropriate environment first. + +## Run + +The easiest way to start running MechDriver is to try out one of the test +examples +These can be downloaded as follows: +``` +wget https://github.com/avcopan/mechdriver/raw/refs/heads/dev/tests/archive.tgz +mkdir examples +tar -xzf archive.tgz -C examples +``` + +You can then run the `quick` example as follows. +``` +cd examples/quick +mechdriver run +``` +This will run very quickly because it comes with pre-populated electronic +structure data. + +> [!TIP] +> To see live output as the calculation runs, you may need to turn off Python +> output buffering: +> ``` +> export PYTHONUNBUFFERED=1 +> ``` +> You can put this line in your `.bashrc`. + +To run from scratch, make sure the `g16` executable for Gaussian 16 is in your path. +Then remove the `save` directory for the example and try running it again. +This time, you may wish to write the output to a log file. +``` +mechdriver run &> out.log & +``` +Electronic structure calculations will run in a directory called `run`. +The paths to these calculations will be printed to the log file as the workflow +proceeds. + +## Developer Instructions + +### Setup > [!IMPORTANT] > Until you complete the developer set-up, you will need to add the `--frozen` @@ -55,22 +104,10 @@ environment. For more information on activating Pixi environments, see [here](https://pixi.sh/dev/workspace/environment/#activation). -## Run - -The easiest way get started with MechDriver is to try out the examples -[in the `examples/` directory](./examples/). -The `quick` example is a good place to start. -It can be run as follows. -``` -cd examples/quick -mechdriver run &> out.log & -``` -Note that you will need the `g16` executable for Gaussian 16 in your path and, -if you are not using a globally installed version of the code, you will need to -[activate the environment](https://pixi.sh/dev/workspace/environment/#activation). -Developers can do this with the `mechenv` command. +You can then run any of the examples [in the `examples/` directory](./examples/) +as [described above](#run). -## Test +### Test > [!TIP] > This testing workflow uses the experimental "subtasks" module in MechDriver to diff --git a/src/test_utils.py b/src/test_utils.py index 1bb8af1e..6eed31e2 100644 --- a/src/test_utils.py +++ b/src/test_utils.py @@ -21,6 +21,7 @@ r"Merge pull request \S* from \S*", r"Merge \S* into \S*", r"Update README.md", + r"Release \S*", ) diff --git a/tests/archive.tgz b/tests/archive.tgz index 44810924..19b2991b 100644 Binary files a/tests/archive.tgz and b/tests/archive.tgz differ