Ecosyste.ms: Issues

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GitHub / qcscine/qcmaquis issues and pull requests

#29 - Error in dmrginit.py with high symmetry

Issue - State: open - Opened by i-gianni 3 months ago - 3 comments

#28 - Improve integration with MOLCAS

Issue - State: open - Opened by kszenes 4 months ago

#27 - fix: python2 -> python3 for molcas rename script

Pull Request - State: closed - Opened by kszenes 5 months ago

#26 - Update shebang line in python script(s)

Issue - State: closed - Opened by Jellby 5 months ago - 2 comments

#25 - OpenMOLCAS interface compilation error

Issue - State: open - Opened by lorisercole 7 months ago - 5 comments

#24 - Empty transition 1 particle density matrix

Issue - State: open - Opened by i-gianni 8 months ago - 1 comment

#23 - inquiry of mutual information plot

Issue - State: closed - Opened by zhaivanczha 8 months ago - 2 comments

#22 - "Non-zero return code" after DMRG-SCF

Issue - State: open - Opened by dmrg-learner 11 months ago - 2 comments

#21 - Parallel DMRG-SCF via pymolcas

Issue - State: closed - Opened by dmrg-learner 11 months ago - 2 comments

#20 - Compilation issue

Issue - State: open - Opened by Kalpa08 11 months ago - 1 comment

#19 - Energy does not depend on max_bond_dimension in 011.input?

Issue - State: closed - Opened by dmrg-learner 12 months ago - 2 comments

#18 - Missing pyalps module

Issue - State: open - Opened by i-gianni about 1 year ago - 1 comment

#17 - Issue with the GSL library

Issue - State: open - Opened by aoleynichenko about 1 year ago

#16 - Clarification on RDMs storage

Issue - State: closed - Opened by i-gianni over 1 year ago - 2 comments

#15 - Failed compilation on G++ 11.3

Issue - State: closed - Opened by adam-grofe over 1 year ago - 7 comments
Labels: Bug

#14 - OpenMolcas DMRGSCF starting orbitals

Issue - State: closed - Opened by wjc404 almost 2 years ago - 2 comments

#13 - Remove parallel mps initialization

Pull Request - State: closed - Opened by AlbertoBaiardi about 2 years ago

#12 - Make cannot complete

Issue - State: open - Opened by dmrg-learner about 2 years ago - 15 comments
Labels: In Progress

#11 - QCMaquis compilation issue

Issue - State: open - Opened by valerie-vallet about 2 years ago - 1 comment

#10 - Multithreading Issue with Random Guess

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

#9 - Problem setting up AutoCAS

Issue - State: open - Opened by westrangeloops over 2 years ago - 3 comments

#8 - analytical SA-DMRG-SCF gradients

Issue - State: open - Opened by lijingbai2009 over 2 years ago

#6 - What are the

Issue - State: closed - Opened by TiborGY over 2 years ago

#4 - make the integer kind of the Fortran interface code dependent on the CMake option LAPACK_64_BIT

Issue - State: open - Opened by stknecht over 3 years ago
Labels: Bug, In Progress

#3 - Explanation of different sweep types?

Issue - State: closed - Opened by ErnDLar over 3 years ago - 5 comments
Labels: Question/Discussion

#2 - MKL DSYEVD error when running with twosite_truncation=heev

Issue - State: open - Opened by 1234zou over 3 years ago - 14 comments

#1 - How to install this qcmaquis with OpenMolcas?

Issue - State: closed - Opened by 1234zou about 4 years ago - 2 comments