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mtzgroup
/
chemcloud-client
Python client for TeraChem Cloud
MIT License
11
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3
forks
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Added back <=3.11 for tomli dependency. Removed black and isort from …
#67
coltonbh
closed
2 weeks ago
0
Bump dependency versions
#66
jevandezande
closed
2 weeks ago
6
Dependency specification too restrictive
#65
jevandezande
opened
3 weeks ago
1
Updated README.md and release.py.
#64
coltonbh
closed
1 month ago
0
Updated to qcio 0.11.0.
#63
coltonbh
closed
1 month ago
0
Updated qcio objects. Added release.py script.
#62
coltonbh
closed
1 month ago
0
Added py.typed file to enable type checking in projects that use chemcloud
#61
jevandezande
closed
1 month ago
5
Upgraded to qcio 0.10.1 which uses Structure in place of Molecule.
#60
coltonbh
closed
1 month ago
0
Updated varable naming conventions to match qcio and qcop.
#59
coltonbh
closed
2 months ago
0
Upgraded to qcio Generics data structures.
#58
coltonbh
closed
2 months ago
0
Add environment variable for CHEMCLOUD_DEFAULT_QUEUE
#57
coltonbh
opened
3 months ago
0
Fixed Python code formatting for BigChem Algorithms documentation.
#56
coltonbh
closed
6 months ago
0
Fixed capitalization in authentication docs.
#55
coltonbh
closed
8 months ago
0
Auth Typo in Docs
#54
corinwagen
closed
8 months ago
2
Use water geometry that optimizes faster and update maxiter to 25
#53
coltonbh
closed
8 months ago
0
Mix of 500 and 410 HTTP Errors w/ Geom Opt
#52
corinwagen
closed
8 months ago
4
Updated GitHub actions to run on pull requests.
#51
coltonbh
closed
10 months ago
0
Migrate dependency `toml` to `tomllib`
#50
Contextualist
closed
10 months ago
7
Getting `CUDA error: no CUDA-capable device is detected` for TeraChem energy calculation
#49
Contextualist
closed
10 months ago
2
Upgraded to qcio>=0.7.0 to account for renaming of DualProgramArgs to…
#48
coltonbh
closed
11 months ago
0
Feature new documentation
#47
coltonbh
closed
11 months ago
0
Internal server error when using propagate_wfn using psi4 instead of Terachem
#46
jandestrada
closed
11 months ago
2
Internal server error when computing a list of bad inputs
#45
jandestrada
closed
11 months ago
3
[FEATURE] Handle arbitrarily long lists of inputs.
#44
coltonbh
opened
11 months ago
0
qcio and chemcloud v2 update
#43
coltonbh
closed
11 months ago
0
stdout not always returned when terachem fails
#42
coltonbh
closed
1 year ago
2
.json() fails when wavefunction data is include
#41
coltonbh
closed
11 months ago
1
Update docstrings and docs from QC Cloud to ChemCloud
#40
coltonbh
closed
2 years ago
0
Update README.md to include sourcing of newly installed packages
#39
coltonbh
closed
2 years ago
0
Updated README.md for ACTC2022
#38
coltonbh
closed
2 years ago
0
Updated project name from qccloud to chemcloud
#37
coltonbh
closed
2 years ago
0
Pegged package versions for docs to build. Updated a few typos in the…
#36
coltonbh
closed
2 years ago
0
Updated CHANGELOG to include dates for releases and name change from …
#35
coltonbh
closed
2 years ago
0
Change name from tccloud to qccloud
#34
coltonbh
closed
2 years ago
0
Increased read timeout from 5.0s -> 20.0s. Updated pre-commit mypy
#33
coltonbh
closed
2 years ago
0
Simplify task id passing between client and server. Allow saving Futu…
#32
coltonbh
closed
2 years ago
0
Replace terachem_pbs -> terachem_fe
#31
coltonbh
closed
2 years ago
0
Bugfix decode returned b64 input data
#30
coltonbh
closed
2 years ago
0
Add b64 encoding and decoding for binary files. Update to qcelemental…
#29
coltonbh
closed
2 years ago
0
Need more helpful error messages from API
#28
erbas
closed
2 years ago
4
More graceful handling of terachem failures
#27
erbas
closed
2 years ago
7
[bug] Re-use central point as initial guess for displacements in Hessian calculation
#26
erbas
closed
2 years ago
1
Added Michaels file
#25
coltonbh
closed
3 years ago
1
Add gradient_engine to tcc algorithms documentation
#24
coltonbh
closed
3 years ago
0
Document tcc-specific algorithms
#23
coltonbh
closed
3 years ago
0
Added private queues to compute and compute_procedure
#22
coltonbh
closed
3 years ago
0
Feature group submissions
#21
coltonbh
closed
3 years ago
0
Feature xtb
#20
coltonbh
closed
3 years ago
0
Add compute_procedure for optimization routines. Added documentation …
#19
coltonbh
closed
3 years ago
0
Feature GitHub actions
#18
coltonbh
closed
3 years ago
0
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