Closed orbeckst closed 6 years ago
@davidlmobley can you please add @trje3733 to the alchemistry org so that we can assign this issue to him? Thanks!
Done. But, I also have you set as an administrator for alchemlyb
and alchemtest
so you should be able to add people to those directly via their settings without involving me.
Thanks!
On Nov 14, 2017, at 1:32 PM, David L. Mobley notifications@github.com wrote:
Done. But, I also have you set as an administrator for alchemlyb and alchemtest so you should be able to add people to those directly via their settings without involving me.
— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/alchemistry/alchemtest/issues/4#issuecomment-344389007, or mute the thread https://github.com/notifications/unsubscribe-auth/AAOhnDNYL33No1G45LZaCb_kmpK1StK7ks5s2fjygaJpZM4P_47F.
-- Oliver Beckstein orbeckst@gmail.com * orbeckst@gmx.net
We are developing 4-5 tests that handle different possible cases. Should each of these tests each be it's own directory, or be subdirectories of a single one? With only one example so far, it's hard to see what the directory structure should be.
The directory structure is flexible. The main thing is to make sure that you define good accessor functions.
Because it is Gromacs it should go under gmx
and I would do something like
gmx/
benzene/ already there, simple TI and (M)BAR
extended/ or whatever you deem a good name
case_1/
case_2/ ...
In gmx/access.py
I would add a accessor functions such as load_extended_case_1()
etc. (We could modularize more but this might become overkill.)
Or do you think it will work better in some other way?
Btw, the amber test files now follow a similar pattern, see https://github.com/alchemistry/alchemtest/tree/master/src/alchemtest/amber
Have I been added to alchemtest yet? If not, could I be added soon?
@trje3733 I thought you had been added to the org but I didn't see you there so I sent you invites as "collaborator" for alchemlyb and alchemtest. Let me know if they got stuck somewhere.
@trje3733 , for the development process see https://github.com/alchemistry/alchemlyb/wiki/Developer-Guide and create a PR. Thanks!
To test extended ensembles produced with Gromacs we need to include a data set. alchemistry/alchemlyb#14 includes a zip file (provided by @mrshirts ) that need to be analyzed, evaluated if it fits into alchemtest, and eventually included.