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calpolyccg
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MDSAPT
SAPT energy calculator built using MDAnalysis and Psi4
GNU General Public License v3.0
12
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5
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Fix cli
#52
ALescoulie
closed
2 months ago
0
Create nix build of MD-SAPT
#51
ALescoulie
closed
2 months ago
0
Fix ci
#50
ALescoulie
closed
2 months ago
0
Docs updates
#49
ALescoulie
closed
2 months ago
0
Add a Nix development enviornment to MD-SAPT
#48
ALescoulie
closed
2 months ago
0
Document new install process using conda-forge
#47
ifd3f
closed
4 months ago
0
Fix the package build
#46
ifd3f
closed
6 months ago
1
Deploying MD-SAPT on conda-forge
#45
ALescoulie
closed
4 months ago
0
Update code and environment to be Pydantic 2.0 compatible
#44
ifd3f
closed
10 months ago
0
Problem with installation
#43
CarvFS
closed
9 months ago
11
update/fix pydantic for testing
#42
orbeckst
closed
2 months ago
3
register as MDAKit
#41
orbeckst
opened
1 year ago
3
Fix v2 docs
#40
ALescoulie
closed
1 year ago
0
Merge 2.0.0
#39
ALescoulie
closed
1 year ago
0
Create CLI
#38
ifd3f
closed
1 year ago
1
Create standard formal charge formula
#37
ifd3f
opened
2 years ago
0
Merge PR dropping 3.7 into Develop
#36
ALescoulie
closed
2 years ago
0
Add more checks to CI pipeline
#35
ifd3f
closed
2 years ago
0
SAPT tests are too slow
#34
ALescoulie
opened
2 years ago
1
Drop 3.7, add 3.10
#33
ALescoulie
closed
2 years ago
0
Adding Config to Docking
#32
ALescoulie
closed
2 years ago
1
Config overhaul
#31
ALescoulie
closed
2 years ago
0
Identifying residues within a distance of specified residues
#30
ifd3f
opened
2 years ago
1
Make NGLView an optional dependency
#29
ifd3f
closed
2 years ago
1
Optimize docs builds
#28
ifd3f
closed
2 years ago
0
Docs update
#27
ifd3f
closed
2 years ago
0
Add Option to set Psi4 Scratch Space
#26
ALescoulie
opened
2 years ago
0
Add Formal Charger Guesser and Option to specify
#25
ALescoulie
opened
2 years ago
0
DockingSAPT Draft
#24
ALescoulie
closed
2 years ago
1
Remove unneeded omnia channel
#23
ifd3f
closed
2 years ago
0
MD-SAPT 1.1.0
#22
ALescoulie
closed
2 years ago
0
MD-SAPT v1.1.0
#21
ALescoulie
closed
2 years ago
0
TrajectorySAPT Does Not Record All SAPT Energies
#20
ALescoulie
closed
2 years ago
4
Save Wave Function for Reused Selections
#19
ALescoulie
closed
2 years ago
2
Docs issues
#18
ALescoulie
closed
2 years ago
0
Update README.md
#17
armcdona
closed
2 years ago
0
Create conda packaging recipe and associated CI
#16
ifd3f
closed
2 years ago
0
Only starts Psi4 jobs single threaded.
#15
ALescoulie
closed
2 years ago
1
Change license from MIT to GPLv3
#14
ifd3f
closed
2 years ago
1
Development
#13
ALescoulie
closed
2 years ago
1
Readthedocs conda fix
#12
ifd3f
closed
2 years ago
1
Improvements to CI pipeline
#11
ifd3f
closed
2 years ago
1
Reader fixes
#10
ALescoulie
closed
2 years ago
0
Reader Tests and Improvements
#9
ALescoulie
closed
2 years ago
0
Ci dev
#8
ALescoulie
closed
2 years ago
1
Fix various conda environment and CI issues
#7
ifd3f
closed
2 years ago
0
Remove unused input file features
#6
ALescoulie
closed
2 years ago
0
Merge Basic Working version
#5
ALescoulie
closed
2 years ago
0
Cleanup
#4
ALescoulie
closed
2 years ago
0
Revert "Development"
#3
ALescoulie
closed
2 years ago
0
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