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coltonbh
/
qcio
A package for structured Quantum Chemistry data.
MIT License
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Display empty string if no model on DualProgramInput.
#64
coltonbh
closed
1 week ago
0
Added interval keyword to structure animations.
#63
coltonbh
closed
3 weeks ago
0
Added charge and multiplicity to Structure column of table output view.
#62
coltonbh
closed
3 weeks ago
0
Updated Model in the table view to be a mini table for better visuali…
#61
coltonbh
closed
3 weeks ago
0
Exclude unset values from serialization.
#60
coltonbh
closed
3 weeks ago
0
Added Structure.distance method. Added the ability to visualize dista…
#59
coltonbh
closed
1 month ago
0
Add views to docs.
#58
coltonbh
closed
2 months ago
0
Refactored Structure views to use py3Dmol GridViewer when laying out …
#57
coltonbh
closed
2 months ago
0
Structure.from_xyz() and Structure.to_xyz() now support qcio.Identifi…
#56
coltonbh
closed
2 months ago
0
Added CNAME to docs directory. Updated periodic_table docstring.
#55
coltonbh
closed
2 months ago
0
Pydantic error on import: "Pydantic does not support mixing more than one of TypeVar bounds, constraints and defaults"
#54
Contextualist
closed
2 months ago
5
Added documentation links.
#53
coltonbh
closed
3 months ago
0
Added documentation website and updated many docstrings to better dis…
#52
coltonbh
closed
3 months ago
2
Added support for charge information in the SMILES string output from…
#51
coltonbh
closed
3 months ago
0
Added cheminformatics features to Structure to accept multi-structure…
#50
coltonbh
closed
3 months ago
0
Added qcio[all] to install all extra features. Improved error message…
#49
coltonbh
closed
3 months ago
0
Added charge and multiplitity as keyword arguments to Structure.open …
#48
coltonbh
closed
3 months ago
0
Fixed bug in optimiation plot generation when the first gradient calc…
#47
coltonbh
closed
3 months ago
0
Added periodic table to constants.py.
#46
coltonbh
closed
3 months ago
0
[FEATURE] - Make clear that no results were computed on .success = False single point calcs
#45
coltonbh
closed
3 months ago
1
[FEATURE] - Make viewer elements responsive for better layout on mobile.
#44
coltonbh
opened
3 months ago
0
Structures supports titles_extra and subtitle_extras.
#43
coltonbh
closed
3 months ago
0
Added view.py file for viewing qcio objects in a Jupyter notebook.
#42
coltonbh
closed
3 months ago
0
Refactored ProgramOutput.files to .results.files. Removed NoResults o…
#41
coltonbh
closed
3 months ago
0
`from_smiles` function stacks molecules on top of each other when using multi-molecule strings
#40
jandestrada
opened
3 months ago
1
Updated repr to always include .success for ProgramOutputs and to sho…
#39
coltonbh
closed
3 months ago
0
Added ensure_results validator to SinglePointResults and ensure_nores…
#38
coltonbh
closed
3 months ago
0
Reverted Structure.ids back to Structure.identifiers. Added Structure…
#37
coltonbh
closed
3 months ago
0
[FEATURE] - Create ImmutableDict class for `.keywords`.
#36
coltonbh
opened
3 months ago
0
Added OptimizationResult.to_xyz()
#35
coltonbh
closed
3 months ago
0
[FEATURE] - Visualization Tool Suite
#34
coltonbh
closed
3 months ago
1
[FEATURE] - Add `.to_xyz()` to `OptimziationResults`
#33
coltonbh
closed
3 months ago
1
Renamed Molecule to Structure. Added Structure.from_xyz classmethod.
#32
coltonbh
closed
3 months ago
0
[MODIFICATION] - Consider changing `CalcType.val` to `CalcType.VAL`
#31
coltonbh
opened
3 months ago
1
Dynamically register all ProgramOutput[InputType, ResultsType] classe…
#30
coltonbh
closed
4 months ago
0
Added GetPydanticSerializer annotation to SerializableNDArray to crea…
#29
coltonbh
closed
4 months ago
0
Changed Molecule.to_xyz() to write strings with 17 digits of precisio…
#28
coltonbh
closed
4 months ago
0
[FEATURE] - `.open()` accepts extra arguments (like `multiplicity` or `charge`)
#27
coltonbh
closed
3 months ago
1
Have .save() remove empty objects like .extras and Molecule.identifiers
#26
coltonbh
opened
5 months ago
0
Feature generics v2
#25
coltonbh
closed
6 months ago
0
Added ELEMENTS mapping to constants.py
#24
coltonbh
closed
6 months ago
1
Added
#23
coltonbh
closed
6 months ago
1
Added fix_com=True and fix_orientation=True to default qcel.Molecule …
#22
coltonbh
closed
7 months ago
0
Added py.typed file to enable type checking in projects that use qcio.
#21
coltonbh
closed
7 months ago
0
Added newline character to Molecule xyz serialization. Added option t…
#20
coltonbh
closed
9 months ago
0
Dump a trajectory to a concatenated .xyz file
#19
coltonbh
closed
9 months ago
0
Add /n character to end of xyz files for molecule.save("name.xyz")
#18
coltonbh
closed
9 months ago
0
Constraint Specification
#15
corinwagen
closed
11 months ago
1
Changed Molecule._to_xyz to public .to_xyz method returning an xyz st…
#14
coltonbh
closed
1 year ago
0
Added README.md documentation. Renamed `DualProgramArgs` to `SubProgr…
#13
coltonbh
closed
1 year ago
0
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