CCL:G: Quantum chemistry interoperability library?



This was at least part of the point of the QC JSON schema.
 MolSSI sponsored at least one workshop where this was discussed and a draft was
 written.
 At that workshop several years ago, in which many developers, including quantum
 programs (NWChem, Q-Chem, Psi4, Molpro, GAMESS .. I know pretty much the entire
 community was invited), analysis programs (Horton), community programs (cclib,
 Open Babel, Avogadro, Jmol, etc.) were there. It was a big enough meeting that
 I'm sure I missed some people.
 Issues of normalization, metadata, input files (e.g. keywords), program-specific
 features, etc were all discussed.
 The idea was to first get out a "better Molden" interchange.
 So if you (personally) and/or MolSSI want to push this again, it would be great.
 Perhaps either a virtual meeting or discussion forum can get things moving
 again?
 Cheers,
 -Geoff
 P.S. The work and some discussion is here: https://github.com/MolSSI/QCSchema
 ---
 Prof. Geoffrey Hutchison
 Department of Chemistry
 University of Pittsburgh
 tel: (412) 648-0492
 email: geoffh[*]pitt.edu
 twitter: [*]ghutchis
 web: https://hutchison.chem.pitt.edu/
 > On Dec 29, 2021, at 8:01 PM, Susi Lehtola susi.lehtola[A]alumni.helsinki.fi
 <owner-chemistry[*]ccl.net> wrote:
 >
 >
 > Sent to CCL by: Susi Lehtola [susi.lehtola{=}alumni.helsinki.fi]
 > Hello,
 >
 >
 >
 > I am again hitting my head against the wall, since I am having trouble
 > passing data from one quantum chemistry code to another.
 >
 > What we are missing as a community is a standard interoperability
 > library for passing basis set and wave function data from one program to
 > another. The de facto standard is GAUSSIAN's formatted checkpoint
 > library, but it also has some deficiencies; for instance, it's not
 > machine precision.
 >
 > Because the library should store all the necessary data for at least SCF
 > wave functions, that is, the Gaussian basis set and the molecular
 > orbitals (MOs) and their occupation numbers, an interface to this
 > library could also serve as a tool for checkpointing calculations that
 > have not converged.
 >
 > Some pieces of the necessary functionality are certainly around. Many
 > quantum chemistry programs have implemented their own formatted
 > checkpoint i/o functions. Quantum chemistry analysis programs have
 > needed to implement their own parsers for the .fchk / MOLDEN / etc formats.
 >
 > I do not think that writing such a common interface library should be
 > too difficult. All that is needed is
 >
 > 1. a data structure that is able to express the data in a common format and
 >
 > 2. input and output functions to translate the data from/to specific
 > quantum chemistry code formats.
 >
 > In addition to the .fchk and molden formats, the common interface
 > library should also be able to read various programs' native data files
 >> from disk, like DENS and XDENS in TURBOMOLE.
 >
 > Since many pieces of the puzzle are already around, and the problem
 > affects the whole community, I would like to get everyone's feedback on
 > this idea.
 >
 > If there was, say, a portable open-source C++ library with C, Fortran
 > and Python frontends for handling molecular wave function data, would
 > you be willing to use it in your own program package? What kinds of
 > features would you need in it? Does such a library already exist?
 >
 > Susi
 >
 > PS. I work as a Software Scientist at the Molecular Sciences Software
 > Institute at Virginia Tech (http://molssi.org), but I am sending this
 > message from my Helsinki address since it's what I've used here for
 > close to a decade.
 > --
 > ------------------------------------------------------------------
 > Mr. Susi Lehtola, PhD             Adjunct Professor
 > susi.lehtola##alumni.helsinki.fi   University of Helsinki
 > http://susilehtola.github.io/     Finland
 > ------------------------------------------------------------------
 > Susi Lehtola, FT                  dosentti
 > susi.lehtola##alumni.helsinki.fi   Helsingin yliopisto
 > http://susilehtola.github.io/
 > ------------------------------------------------------------------
 >
 >
 >
 > -= This is automatically added to each message by the mailing script =-
 > To recover the email address of the author of the message, please
 change> > >
 > Subscribe/Unsubscribe: > >
 > Job: http://www.ccl.net/jobs
 > Conferences: http://server.ccl.net/chemistry/announcements/conferences/
 > > > >
 >