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lanl
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Architector
The architector python package - for 3D metal complex design. C22085
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Simplify getting minimum energy strucutre in io_arch_dock.py
#28
levineds
opened
2 weeks ago
0
Difficulty exporting .xyz files
#27
madelinemarte
closed
3 months ago
0
[Minor bug] override_oxo_opt
#26
espottesmith
opened
6 months ago
2
Syntax typo in inputDict example in README file
#25
hkneiding
closed
6 months ago
1
Architector conformer limit
#24
psingams
closed
1 year ago
1
'crest_sampling' energies
#23
S1chemf
closed
1 year ago
3
Oxo handling
#22
mgt16-LANL
closed
1 year ago
0
Add user-facing CREST commandline option control
#21
mgt16-LANL
closed
1 year ago
1
Non metal allow
#20
mgt16-LANL
closed
1 year ago
0
Dealing with hapticity
#19
Jonahowns
closed
1 year ago
3
meaning of "n_conformers" and “n_symmetries”
#18
S1chemf
closed
1 year ago
2
Remove sqlalchemy dependency.
#17
mgt16-LANL
closed
1 year ago
0
Remove sqlalchemy restriction
#16
jan-janssen
closed
1 year ago
1
'crest_sampling' Failing During Complex Generation
#15
ankur56
closed
1 year ago
4
Ff preopt
#14
mgt16-LANL
closed
1 year ago
0
How to generate complex with ethylene as ligand
#13
iuhgnor
opened
1 year ago
2
Installation on apple silicon
#12
lubbersnick
closed
1 year ago
1
Mgt16 lanl patch 1
#11
mgt16-LANL
closed
1 year ago
0
Use miniforge-variant: Mambaforge
#10
jan-janssen
closed
1 year ago
0
Bug fixing
#9
mgt16-LANL
closed
1 year ago
0
Remove version modification for pypi
#8
jan-janssen
closed
1 year ago
0
remove dependency on importlib
#7
jan-janssen
closed
1 year ago
0
Add pynauty as dependency in setup.py
#6
jan-janssen
closed
1 year ago
0
Versioneer
#5
jan-janssen
closed
1 year ago
0
Add Continuous Integration
#4
jan-janssen
closed
1 year ago
0
Add Continous Integration
#3
jan-janssen
closed
1 year ago
1
Update setup.py to be compatible with pypi
#2
jan-janssen
closed
1 year ago
0
Updated README.md
#1
djburrill
closed
1 year ago
0