Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / alanwilter/acpype issues and pull requests

#120 - Bump urllib3 from 2.1.0 to 2.2.2

Pull Request - State: closed - Opened by dependabot[bot] 11 days ago
Labels: dependencies

#119 - Bump requests from 2.31.0 to 2.32.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 month ago
Labels: dependencies

#118 - Bump jinja2 from 3.1.3 to 3.1.4

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies

#117 - Bump tqdm from 4.66.1 to 4.66.3

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies

#116 - Bump idna from 3.4 to 3.7

Pull Request - State: closed - Opened by dependabot[bot] 3 months ago
Labels: dependencies

#115 - more water models from Amber

Issue - State: closed - Opened by thepineapplepirate 3 months ago - 2 comments

#113 - Bump cryptography from 42.0.2 to 42.0.4

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago
Labels: dependencies

#112 - Bump cryptography from 41.0.5 to 42.0.2

Pull Request - State: closed - Opened by dependabot[bot] 4 months ago
Labels: dependencies

#111 - Bump cryptography from 41.0.5 to 42.0.0

Pull Request - State: closed - Opened by dependabot[bot] 5 months ago - 1 comment
Labels: dependencies

#110 - No Charge value given and wrong assigned bond types

Issue - State: closed - Opened by EsToHi 5 months ago - 1 comment

#109 - Bump jinja2 from 3.1.2 to 3.1.3

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies

#108 - Bump cryptography from 41.0.5 to 41.0.6

Pull Request - State: closed - Opened by dependabot[bot] 7 months ago - 1 comment
Labels: dependencies

#107 - Added Ruff to replace all other linters

Pull Request - State: closed - Opened by alanwilter 8 months ago - 2 comments

#106 - Bump urllib3 from 2.0.3 to 2.0.7

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago - 1 comment
Labels: dependencies

#105 - Bump urllib3 from 2.0.3 to 2.0.6

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies

#104 - Error while generating topologies

Issue - State: closed - Opened by 91Abdullah 9 months ago - 3 comments

#103 - Bump cryptography from 41.0.1 to 41.0.4

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies

#101 - Conda installs "full" ambertools, no writing of CHARMM ff files

Issue - State: closed - Opened by jacksoncrowley 11 months ago - 2 comments

#100 - How much time is expected to complete an instalation using conda?

Issue - State: closed - Opened by ivopr 11 months ago - 7 comments

#99 - fix: UnboundLocalError on output variable on acs_api

Pull Request - State: closed - Opened by ivopr 12 months ago

#98 - conversion of Amber files to gromacs

Issue - State: closed - Opened by Pz-Maajid about 1 year ago - 3 comments

#97 - Bump cryptography from 39.0.1 to 41.0.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago - 1 comment
Labels: dependencies

#96 - [question] what are the partial charges being used?

Issue - State: closed - Opened by UnixJunkie about 1 year ago - 1 comment

#95 - [question] does it automatically protonates molecules for a given pH?

Issue - State: closed - Opened by UnixJunkie about 1 year ago - 1 comment

#94 - A question about the content of md.mdp file

Issue - State: closed - Opened by darekb94 about 1 year ago - 1 comment

#93 - Bump requests from 2.28.1 to 2.31.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#92 - Is the GMX_OPLS still experimental?

Issue - State: closed - Opened by BJWiley233 over 1 year ago - 1 comment

#91 - Is there a way to control the threads?

Issue - State: closed - Opened by Dead-fisher over 1 year ago - 3 comments

#90 - Bump cryptography from 39.0.0 to 39.0.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#89 - atom type does not exist in parmchk.dat

Issue - State: closed - Opened by suneelbvs over 1 year ago - 3 comments

#88 - is this a bug?

Issue - State: closed - Opened by wenyan4work over 1 year ago - 3 comments

#87 - Bump certifi from 2021.10.8 to 2022.12.7

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#86 - Fix GitHub language detection

Pull Request - State: closed - Opened by boneta over 1 year ago

#84 - charmm input format

Issue - State: closed - Opened by kaiwanxiao1996 almost 2 years ago - 1 comment

#83 - acpype error

Issue - State: closed - Opened by sjdyz almost 2 years ago - 1 comment

#82 - Planarity of the benzene ring not maintained in dynamics.

Issue - State: closed - Opened by mayank-kohli almost 2 years ago - 8 comments

#81 - changing the place where the amber environments are called.

Pull Request - State: closed - Opened by lkagami almost 2 years ago - 2 comments

#80 - wrong converted charge

Issue - State: closed - Opened by qinghualiao about 2 years ago - 3 comments

#79 - multiple chain protein

Issue - State: closed - Opened by Christinele14 about 2 years ago - 3 comments

#78 - Unable to achieve self consistency to the tolerances specified

Issue - State: closed - Opened by azbven about 2 years ago - 1 comment

#77 - Setting basename miss several result files.

Issue - State: closed - Opened by Benstime over 2 years ago - 2 comments

#76 - ModuleNotFoundError: No module named 'openbabel'

Issue - State: closed - Opened by purnawanpp over 2 years ago - 2 comments

#75 - ERROR: ACPYPE FAILED: No module named 'openbabel'

Issue - State: closed - Opened by archana433 over 2 years ago - 4 comments

#74 - FileNotFoundError: [Errno 2] No such file or directory: 'tmp'

Issue - State: closed - Opened by yipy0005 over 2 years ago - 1 comment

#73 - Bump ipython from 7.16.2 to 7.16.3

Pull Request - State: closed - Opened by dependabot[bot] over 2 years ago - 1 comment
Labels: dependencies

#72 - More docs and some improvements

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 1 comment

#71 - New_add_doc

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 1 comment

#70 - Tttt

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 1 comment

#69 - Add documentation

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 1 comment

#68 - Full move to poetry

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 1 comment

#67 - Does Acpype perform Ligand Restraint?

Issue - State: closed - Opened by gundalav over 2 years ago - 2 comments

#66 - Using poetry, fixed bug for new_pdb, added pre-commit

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#64 - Logger

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 2 comments

#63 - GAFF2 and disambiguate now default

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#62 - Fix test-command

Pull Request - State: closed - Opened by sotanengel over 2 years ago - 1 comment

#61 - Writing of GROMACS posre file

Pull Request - State: closed - Opened by boneta over 2 years ago - 1 comment

#60 - Yaml linted and multi python versions test

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#59 - Big folders and package reorganisation

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#58 - Add smiles definition link

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#57 - New sqm binary

Pull Request - State: closed - Opened by alanwilter over 2 years ago - 1 comment

#56 - Cron update and Scrutinizer suggestions

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#55 - Reorganise_dirs

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#54 - Prepared for different user's scenarios

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#53 - New pip package

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#52 - Fix_version

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#51 - Organising in several files

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#50 - Use today if anything else fails

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#49 - different atom types | `-water` flag

Issue - State: closed - Opened by DavidCdeB over 2 years ago - 1 comment

#48 - Set version to 0 if something's wrong

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#47 - Back to the lastest ok

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#46 - Back to last commit working plus few changes

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#45 - remove - of version hash

Pull Request - State: closed - Opened by lkagami over 2 years ago - 1 comment

#44 - Now _version works for acpype.sh in any folder

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#43 - add release tag on README

Pull Request - State: closed - Opened by lkagami over 2 years ago

#42 - For_release

Pull Request - State: closed - Opened by alanwilter over 2 years ago

#41 - remove pbr dependencies

Pull Request - State: closed - Opened by lkagami over 2 years ago

#40 - fix version

Pull Request - State: closed - Opened by lkagami over 2 years ago

#39 - New functions

Pull Request - State: closed - Opened by lkagami over 2 years ago

#38 - fix pbr-error

Pull Request - State: closed - Opened by lkagami over 2 years ago

#37 - New functions

Pull Request - State: closed - Opened by lkagami over 2 years ago

#36 - New functions

Pull Request - State: closed - Opened by lkagami over 2 years ago

#35 - New functions

Pull Request - State: closed - Opened by lkagami over 2 years ago

#34 - try to fix autorelease

Pull Request - State: closed - Opened by lkagami over 2 years ago

#33 - To fix

Pull Request - State: closed - Opened by lkagami over 2 years ago

#32 - How to run the program | possible typo in README.md

Issue - State: closed - Opened by DavidCdeB over 2 years ago - 3 comments

#31 - New functions

Pull Request - State: closed - Opened by lkagami over 2 years ago

#30 - Update acpype_gmx_tutorial.md

Pull Request - State: closed - Opened by g-vykhodtsev almost 3 years ago - 1 comment

#29 - add new functions

Pull Request - State: closed - Opened by lkagami almost 3 years ago

#28 - Update README.md

Pull Request - State: closed - Opened by lkagami about 3 years ago

#27 - Delete acpype.sh

Pull Request - State: closed - Opened by lkagami about 3 years ago

#26 - Set atom/bond type judge option

Issue - State: open - Opened by mquevill about 3 years ago - 1 comment

#25 - Adding atoms on top of existing atoms

Issue - State: closed - Opened by mquevill over 3 years ago - 3 comments

#24 - Some errors in the resulting topologies after conversion to gmx

Issue - State: open - Opened by kaplajon over 3 years ago - 5 comments

#23 - Separation of non-water solvent in the topology file.

Issue - State: closed - Opened by riquri over 3 years ago - 3 comments

#22 - Atomtype IP not found

Issue - State: closed - Opened by dvdvbrn over 3 years ago - 2 comments

#21 - missing dihedral param in CNS params for cyclopropyl

Issue - State: closed - Opened by mieczyslaw almost 4 years ago - 2 comments