Comments (3)
Sorry, by "create an official release", can you clarify what you mean?
(i.e. I have one already on my escholarship site; do you mean you want a
specific github version which is equivalent? I'm assuming this is something
which is not obvious to me since I'm new to github).
Thanks.
On Wed, Oct 15, 2014 at 2:19 PM, John Chodera [email protected]
wrote:
We should create official release version for v0.31
—
Reply to this email directly or view it on GitHub
#8.
David Mobley
Associate Professor
Department of Pharmaceutical Sciences
Department of Chemistry
3134B Natural Sciences I
University of California, Irvine
Irvine, CA 92697
[email protected]
work (949) 824-6383
cell (949) 385-2436
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Yes, this would just be designating a particular commit as "equivalent to your escholarship release". This is just for convenience of retrieval at a later date.
I'll do that now and send you a link.
Future releases would go the other way, where we would first create the GitHub release (which also generates a tarball) and then would upload that to escholarship.
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Here's the release:
https://github.com/choderalab/FreeSolv/releases/tag/v0.31
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Related Issues (20)
- Decide any other supporting files/data which ought to be captured when database is re-constructed from primary data HOT 2
- Re-construct database files from primary data HOT 11
- Strip water molecules from all topology/coordinate files in current database HOT 8
- Protocol for generating solvated input files for various codes (AMBER, gromacs) HOT 1
- Have GBSA models been benchmarked on FreeSolv? HOT 4
- Migrate issues and close this repo? HOT 10
- In next update, include a json format version of database HOT 1
- Flag molecules with possibly problematic tautomers (and investigate tautomers for them)?
- Update column names to be more informative HOT 2
- Make CHARMM input files via ParmEd
- Potential duplicate molecules in FreeSolv Set HOT 12
- Set up Travis-CI testing
- GAFF version HOT 5
- Cannot generate GAFF mol2 from Tripos mol2 file HOT 2
- rebuild_freesolv.py script HOT 2
- Problems with processing some SMILES - omega returned error code 0
- Sanitize SDF files
- gromacs-mdp:with verlet lists rcoulomb!= rvdw is not supported HOT 3
- mobley_3323117 (sulfolane) has non-standard SMILES HOT 1
- Is gromacs_energies available to download anywhere? HOT 4
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