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
#114 - Re-running ACPYPE with same molecule with different formal charges doesn't update the GMX itp
Issue -
State: closed - Opened by serge-andre2 4 months ago
- 1 comment
#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
#102 - Handle the competition for parmGaffffxxSBFile when running acpype concurrently.
Pull Request -
State: closed - Opened by 9527567 10 months ago
#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
#85 - '1-4 pairs were missing' warning when parsing the converted topology with ParmED
Issue -
State: closed - Opened by meneshail over 1 year ago
- 4 comments
#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
#65 - Acpype -I gives error `ACPYPE FAILED: Only ONE Residue is allowed for ACPYPE to work`
Issue -
State: closed - Opened by gundalav over 2 years ago
- 3 comments
#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