cloudlab-cmu cloudcompchem issues

cloudlab-cmu / cloudcompchem

Cloud Comp Chem

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issues

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Standardize and document deployment

#39 bruno-ecl opened 2 months ago
0
Deploy the app

#38 tommyh-ECL opened 4 months ago
0
Publish first version of package to pypi

#37 tommyh-ECL opened 4 months ago
0
Review for "Geometry optimization calculator"

#36 bruno-ecl closed 4 months ago
1
Switch from dataclasses to pydantic BaseModel

#35 tommyh-ECL opened 4 months ago
0
Switch from Flask to FastAPI

#34 tommyh-ECL opened 4 months ago
0
Geometry optimization calculator

#33 yiwenwang47 closed 3 weeks ago
0
Add dft opt endpoint route

#32 yiwenwang47 opened 5 months ago
1
Add CI workflow

#31 Leticia-maria opened 5 months ago
2
Asynchronous runtime

#30 bruno-ecl closed 4 months ago
0
Switch URL to production one when deployed

#29 tommyh-ECL opened 5 months ago
0
Client side sdk for single point energy

#28 tommyh-ECL opened 5 months ago
1
added single point energy sdk feature for localhost

#27 tommyh-ECL closed 5 months ago
2
Server/CLI handling for hessian endpoint

#26 tommyh-ECL opened 5 months ago
1
Application logic for Hessian endpoint

#25 tommyh-ECL opened 5 months ago
0
Investigate how to create an async runtime

#24 tommyh-ECL closed 4 months ago
0
Hessian request/response structures

#23 tommyh-ECL opened 5 months ago
0
Vibrational energy server code

#22 tommyh-ECL opened 5 months ago
0
Vibrational calculation code

#21 tommyh-ECL opened 5 months ago
0
Vibrational frequency request/response scaffolding

#20 tommyh-ECL opened 5 months ago
0
density matrix from molecular orbital coefficients

#19 tommyh-ECL opened 5 months ago
2
Include orb energies in dft opt output

#18 yiwenwang47 closed 5 months ago
0
Add orbital energy to single point energy structure

#17 tommyh-ECL closed 5 months ago
1
Charge and spin multiplicity

#16 yiwenwang47 closed 5 months ago
2
Application or library? Yes.

#15 bruno-ecl closed 5 months ago
0
added orb info to energy endpoint

#14 tommyh-ECL closed 5 months ago
1
Handle error requests

#13 tommyh-ECL closed 5 months ago
0
Develop calculator code

#12 tommyh-ECL closed 5 months ago
1
Develop geom opt output payload

#11 tommyh-ECL closed 5 months ago
2
Geom opt input structure

#10 tommyh-ECL closed 5 months ago
3
Come up with URL name

#9 tommyh-ECL closed 4 months ago
1
Feature/dft calculator poc

#8 tommyh-ECL closed 6 months ago
1
Develop JSON input structure

#7 tommyh-ECL closed 6 months ago
1
Source code for validation functions

#6 tommyh-ECL closed 6 months ago
1
Source code for DFT calculator

#5 tommyh-ECL closed 6 months ago
1
Send email to PSC

#4 tommyh-ECL closed 5 months ago
1
Tests for payload validators

#3 tommyh-ECL closed 6 months ago
1
Tests for DFT Calculator

#2 tommyh-ECL closed 6 months ago
1
Set up CI for repo

#1 tommyh-ECL closed 3 months ago
2