Ecosyste.ms: Issues

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GitHub / diffqc/dqc issues and pull requests

#16 - [ENH] wavefunction at coordinates

Issue - State: open - Opened by lamthuy over 1 year ago - 1 comment

#15 - Installation error using pip

Issue - State: closed - Opened by arunppsg almost 2 years ago - 2 comments

#14 - [BUG] Bug in `optimal_geometry` for KS case

Issue - State: open - Opened by sofroniewn over 2 years ago - 1 comment

#13 - Add initial asv benchmarks

Pull Request - State: open - Opened by sofroniewn over 2 years ago - 5 comments

#12 - [ENH] Performance/ Benchmarking/ Scaling

Issue - State: open - Opened by sofroniewn over 2 years ago - 4 comments

#11 - Add optimal_geometry method

Pull Request - State: closed - Opened by sofroniewn over 2 years ago - 4 comments

#10 - [ENH] Geometry optimization

Issue - State: closed - Opened by sofroniewn over 2 years ago - 8 comments

#9 - [BUG] Big difference in PySCF vs dqc vibrational frequencies

Issue - State: closed - Opened by sofroniewn over 2 years ago - 4 comments

#8 - [BUG] Unable to compute ir_spectrum

Issue - State: closed - Opened by sofroniewn over 2 years ago - 3 comments

#7 - [BUG] Wrong number of vibrational frequencies

Issue - State: closed - Opened by sofroniewn over 2 years ago - 1 comment

#5 - [BUG] Customized meta-GGA functional

Issue - State: closed - Opened by ml-electron-project almost 3 years ago - 2 comments

#4 - [ENH] Will dqc support a solid system with externel potentials?

Issue - State: closed - Opened by floatingCatty about 3 years ago - 1 comment

#3 - [ENH] GPU support

Issue - State: closed - Opened by ml-electron-project about 3 years ago - 1 comment

#2 - [BUG] different density matrix and Basis by using pscf and dqc

Issue - State: closed - Opened by JSchmie about 3 years ago - 10 comments

#1 - [BUG] calculate density matrix

Issue - State: closed - Opened by JSchmie about 3 years ago - 5 comments