tqchem - terraquantumag

terraquantumag

public

12 packages

tqchem

v0.1.10

Description

TQchem a toolkit for chemistry. It includes functions to represent molecular systems in internal coordinates and perform optimization.

Install package

If this channel isn't in your workspace yet, add it first:

pixi workspace channel add --prepend https://prefix.dev/terraquantumag

Then install the package:

pixi add tqchem

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Version

0.1.10

Platforms

noarch

Last Published

8 months ago

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Variants			Build	Created	Size
tqchem-0.1.10-pyh4616a5c_0.conda	0.1.10	noarch	pyh4616a5c_0 (0)	8 months ago	2.58 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.9-pyh4616a5c_0.conda	0.1.9	noarch	pyh4616a5c_0 (0)	a year ago	2.57 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.8-pyh4616a5c_0.conda	0.1.8	noarch	pyh4616a5c_0 (0)	a year ago	2.58 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.7-pyh4616a5c_0.conda	0.1.7	noarch	pyh4616a5c_0 (0)	a year ago	2.58 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.6-pyh4616a5c_0.conda	0.1.6	noarch	pyh4616a5c_0 (0)	a year ago	2.56 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.5-pyh4616a5c_0.conda	0.1.5	noarch	pyh4616a5c_0 (0)	2 years ago	2.48 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.4-pyh4616a5c_0.conda	0.1.4	noarch	pyh4616a5c_0 (0)	2 years ago	1.36 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.3-pyh4616a5c_0.conda	0.1.3	noarch	pyh4616a5c_0 (0)	2 years ago	490.43 KB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7
tqchem-0.1.2-pyh4616a5c_0.conda	0.1.2	noarch	pyh4616a5c_0 (0)	2 years ago	1.36 MB
Dependencies: ase >=3.23.0,<4 crest >=2.12,<3 grpcio >=1.62.2,<2 grpcio-reflection >=1.62.2,<2 grpcio-tools >=1.62.2,<2 keygen-py >=0.1.2,<1 matplotlib >=3.9.2,<4 networkx >=3.4.1,<4 numpy >=1.26.4,<2 openff-toolkit >=0.16.5,<0.17 openmm >=8.1.2,<9 openmmforcefields >=0.14.1,<0.15 pandas >=2.2.3,<3 plotly >=5.24.1,<6 py-machineid >=0.6.0,<0.7 py3dmol >=2.4.0,<3 python rdkit >=2024.3.5,<2025 tblite-python >=0.3.0,<0.4 xtb >=6.5.1,<7