ssec-jhu bluephos issues

ssec-jhu / bluephos

automated computational tool streamlining the development and analysis of blue phosphorescent materials

BSD 3-Clause "New" or "Revised" License

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Add --no_xtb Option to Disable xTB Optimization in Pipeline

#79 xiangchenjhu closed 16 hours ago
1
Bump the all-minor-and-patch-dependency-updates group across 1 directory with 6 updates

#78 dependabot[bot] closed 1 week ago
0
input-ligand-smile

#77 xiangchenjhu closed 2 weeks ago
2
update env yml

#76 xiangchenjhu closed 1 month ago
1
fix type comparison

#75 xiangchenjhu closed 1 month ago
0
Use isinstance() for isinstance checks

#74 xiangchenjhu opened 1 month ago
0
Bump sphinx from 7.3.7 to 8.0.2

#73 dependabot[bot] opened 1 month ago
0
Bump the all-minor-and-patch-dependency-updates group with 5 updates

#72 dependabot[bot] closed 2 weeks ago
2
optimize geometries default num_cpus should be 1

#71 amitschang opened 1 month ago
0
Only ligands that pass the filter to enter the next task

#70 xiangchenjhu opened 2 months ago
0
ORCA Configuration Input Location

#69 xiangchenjhu opened 2 months ago
1
Optimize the xTB step for cluster execution

#68 xiangchenjhu opened 2 months ago
0
add filter and rerun feature to pipeline

#67 xiangchenjhu closed 2 months ago
0
Bump the all-minor-and-patch-dependency-updates group across 1 directory with 4 updates

#66 dependabot[bot] closed 2 months ago
0
update dplutils and pandas version in bluephos

#65 xiangchenjhu closed 2 months ago
0
Handle dtypes for all-null columns in parquet write

#64 amitschang opened 2 months ago
1
Bump the all-minor-and-patch-dependency-updates group across 1 directory with 5 updates

#63 dependabot[bot] closed 2 months ago
1
DFT (Density Functional Theory) Task Creation

#62 xiangchenjhu closed 2 months ago
1
Bump the all-minor-and-patch-dependency-updates group across 1 directory with 9 updates

#61 dependabot[bot] closed 2 months ago
1
Bump the all-minor-and-patch-dependency-updates group across 1 directory with 8 updates

#60 dependabot[bot] closed 3 months ago
0
Bump the all-minor-and-patch-dependency-updates group across 1 directory with 8 updates

#59 dependabot[bot] closed 3 months ago
1
Adding formatter

#58 ryanhausen closed 3 months ago
0
Bump pytest-cov from 4.1.0 to 5.0.0

#57 dependabot[bot] closed 3 months ago
1
Bump the all-minor-and-patch-dependency-updates group with 5 updates

#56 dependabot[bot] closed 3 months ago
1
Fix pandas version

#55 xiangchenjhu closed 3 months ago
0
remove fastapi dep to solve #47

#54 xiangchenjhu closed 4 months ago
2
Bump the all-minor-and-patch-dependency-updates group with 10 updates

#53 dependabot[bot] closed 4 months ago
0
Group dependabot PRs

#52 jamienoss closed 4 months ago
0
Bump tox from 4.12.1 to 4.15.0

#51 dependabot[bot] closed 4 months ago
1
Bump torch from 2.2.0 to 2.3.0

#50 dependabot[bot] closed 4 months ago
1
Bump sphinx from 7.2.6 to 7.3.7

#49 dependabot[bot] closed 4 months ago
1
Update pandas requirement from <2.2 to <2.3

#48 dependabot[bot] closed 4 months ago
2
Bump fastapi from 0.110.0 to 0.110.3

#47 dependabot[bot] closed 4 months ago
2
Use observers for timing code and recording events

#46 amitschang opened 4 months ago
0
Potential refactor in optimize geometries in add/skip xyz col

#45 amitschang opened 4 months ago
0
Add xTB: optimize geometries task/step

#44 xiangchenjhu closed 4 months ago
0
Input filtering for completed work

#43 amitschang closed 2 months ago
1
Add DFT step

#42 amitschang closed 2 months ago
1
Add xtb step

#41 amitschang closed 4 months ago
1
Document the basics of running pipeline as local demo

#40 xiangchenjhu closed 5 months ago
0
Document the basics of running pipeline as local demo

#39 amitschang closed 5 months ago
0
Increase first task batch_size

#38 amitschang closed 5 months ago
1
Look into refactoring NN featurization

#37 amitschang opened 5 months ago
0
Bump bandit from 1.7.7 to 1.7.8

#36 dependabot[bot] closed 5 months ago
0
Bump pytest from 8.0.2 to 8.1.1

#35 dependabot[bot] closed 5 months ago
0
Bump setuptools from 69.1.0 to 69.2.0

#34 dependabot[bot] closed 5 months ago
1
Bump uvicorn[standard] from 0.25.0 to 0.29.0

#33 dependabot[bot] closed 5 months ago
0
Bump ruff from 0.2.0 to 0.3.4

#32 dependabot[bot] closed 5 months ago
0
Create tasks for example pipeline

#31 xiangchenjhu closed 5 months ago
1
Bump httpx from 0.26.0 to 0.27.0

#30 dependabot[bot] closed 6 months ago
0