8000 Tags · njzjz/ParmEd · GitHub
[go: up one dir, main page]
More Web Proxy on the site http://driver.im/
Skip to content

Tags: njzjz/ParmEd

Tags

4.0.0

Toggle 4.0.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Improve CIF and PDB parsing and add informatics fields to Atom and Bo…

…nd (ParmEd#1284)

* Add a comprehensive set of residue templates

This adds all RNA, DNA, and protein/peptide residues as defined in the PDB
chemical component database that are "linking" residues

* Add bond template and atom template property mapping to PDB/CIF parsing.

* Fix atom serialization and fix a (poorly written) test.

* Modernize some test stuff

* Make sure we bundle a relevant JSON file.

* Finish tests and fix remaining issues.

Should be good to go now!

* Oops - fix error after refactor.

* Add missing ccd.js file

* Update .gitignore

3.4.4

Toggle 3.4.4's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Fix bug for nbfix/chamber in ParmEd v3.4 (ParmEd#1282)

* Fix bug for nbfix/chamber in ParmEd v3.4

* Remove visualization tests

3.4.3

Toggle 3.4.3's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
A more systematic fix for OpenMM 7.6 support (ParmEd#1189)

3.4.2

Toggle 3.4.2's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
support future namespace chane in openMM while keeping things backwar…

…ds compatible (ParmEd#1176) (ParmEd#1187)

Co-authored-by: Mike Henry <11765982+mikemhenry@users.noreply.github.com>

3.4.1

Toggle 3.4.1's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Add remaining 12-6-4 changes (ParmEd#1167)

* Add remaining 12-6-4 changes

* Update saved file

3.4.0

Toggle 3.4.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Merge pull request ParmEd#1135 from swails/feature/badge

Add a coverage badge

3.3.0

Toggle 3.3.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Merge pull request ParmEd#1079 from swails/bugfix/lmod-div-by-zero

Fix some imports and fix possible (but rare) div-by-zero error.

3.2.0

Toggle 3.2.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Merge pull request ParmEd#1048 from hainm/viz

visualization of structure minimization

3.1.0

Toggle 3.1.0's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Merge pull request ParmEd#1021 from mattwthompson/nbfix-bugfix

Fix typo in writing nbfix in GROMACS topology files

3.0.3

Toggle 3.0.3's commit message

Verified

This commit was created on GitHub.com and signed with GitHub’s verified signature. The key has expired.
GPG key ID: 4AEE18F83AFDEB23
Expired
Verified
Learn about vigilant mode 
Merge pull request ParmEd#972 from swails/bugfix/pdb-reading

Bugfix/pdb reading
0