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alanwilter
/
acpype
OFFICIAL: AnteChamber PYthon Parser interfacE
https://alanwilter.github.io/acpype/
GNU General Public License v3.0
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ModuleNotFoundError: No module named 'openbabel'
#76
purnawanpp
closed
2 years ago
2
ERROR: ACPYPE FAILED: No module named 'openbabel'
#75
archana433
closed
2 years ago
4
FileNotFoundError: [Errno 2] No such file or directory: 'tmp'
#74
yipy0005
closed
2 years ago
1
Bump ipython from 7.16.2 to 7.16.3
#73
dependabot[bot]
closed
2 years ago
1
More docs and some improvements
#72
alanwilter
closed
2 years ago
1
New_add_doc
#71
alanwilter
closed
2 years ago
1
Tttt
#70
alanwilter
closed
2 years ago
1
Add documentation
#69
alanwilter
closed
2 years ago
1
Full move to poetry
#68
alanwilter
closed
2 years ago
1
Does Acpype perform Ligand Restraint?
#67
gundalav
closed
2 years ago
2
Using poetry, fixed bug for new_pdb, added pre-commit
#66
alanwilter
closed
2 years ago
0
Acpype -I gives error `ACPYPE FAILED: Only ONE Residue is allowed for ACPYPE to work`
#65
gundalav
closed
2 years ago
3
Logger
#64
alanwilter
closed
2 years ago
2
GAFF2 and disambiguate now default
#63
alanwilter
closed
2 years ago
0
Fix test-command
#62
sotanengel
closed
2 years ago
1
Writing of GROMACS posre file
#61
boneta
closed
2 years ago
1
Yaml linted and multi python versions test
#60
alanwilter
closed
2 years ago
0
Big folders and package reorganisation
#59
alanwilter
closed
2 years ago
0
Add smiles definition link
#58
alanwilter
closed
2 years ago
0
New sqm binary
#57
alanwilter
closed
2 years ago
1
Cron update and Scrutinizer suggestions
#56
alanwilter
closed
2 years ago
0
Reorganise_dirs
#55
alanwilter
closed
2 years ago
0
Prepared for different user's scenarios
#54
alanwilter
closed
2 years ago
0
New pip package
#53
alanwilter
closed
2 years ago
0
Fix_version
#52
alanwilter
closed
2 years ago
0
Organising in several files
#51
alanwilter
closed
2 years ago
0
Use today if anything else fails
#50
alanwilter
closed
2 years ago
0
different atom types | `-water` flag
#49
DavidCdeB
closed
2 years ago
1
Set version to 0 if something's wrong
#48
alanwilter
closed
2 years ago
0
Back to the lastest ok
#47
alanwilter
closed
2 years ago
0
Back to last commit working plus few changes
#46
alanwilter
closed
2 years ago
0
remove - of version hash
#45
lkagami
closed
2 years ago
1
Now _version works for acpype.sh in any folder
#44
alanwilter
closed
2 years ago
0
add release tag on README
#43
lkagami
closed
2 years ago
0
For_release
#42
alanwilter
closed
2 years ago
0
remove pbr dependencies
#41
lkagami
closed
2 years ago
0
fix version
#40
lkagami
closed
2 years ago
0
New functions
#39
lkagami
closed
2 years ago
0
fix pbr-error
#38
lkagami
closed
2 years ago
0
New functions
#37
lkagami
closed
2 years ago
0
New functions
#36
lkagami
closed
2 years ago
0
New functions
#35
lkagami
closed
2 years ago
0
try to fix autorelease
#34
lkagami
closed
2 years ago
0
To fix
#33
lkagami
closed
2 years ago
0
How to run the program | possible typo in README.md
#32
DavidCdeB
closed
2 years ago
3
New functions
#31
lkagami
closed
2 years ago
0
Update acpype_gmx_tutorial.md
#30
g-vykhodtsev
closed
3 years ago
1
add new functions
#29
lkagami
closed
2 years ago
0
Update README.md
#28
lkagami
closed
3 years ago
0
Delete acpype.sh
#27
lkagami
closed
3 years ago
0
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