Assorted cleanup and installation standardization #22
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
I changed a few of the notebooks to have a
requirements.txt
file that attempts to specify the packages needed to run it. With this changes, each notebook starts out with aconda install --file requirements.txt
line. At best, it adds a couple seconds to a notebook. At worst, it should standardize what is need to run each notebook. Tagging #2For the two notebooks that use GROMACS, I added a bash line that tries to find a
gmx
execuatable and, if that fails, installs it from conda. No need to have a duplicate install floating around, but it's better to grab from conda than not have at all or require a user build it themselves.If these changes are popular, I can go through the other notebooks and unify them. I only did the GROMACS ones because I didn't want to install HOOMD-blue or GOMC on this machine.
I also included a couple other fixes so that things would actually run.