Save or read orbitals in text format, portable and readable by MADNESS group#498

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gitpeterwind wants to merge 126 commits intoMRChemSoft:masterfrom gitpeterwind:text

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Commits on Jul 11, 2024

Fix default vdW radii (MRChemSoft#463 )

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add readthedocs.yml, same as for MRCPP

Gabrielgerez
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Manually add requirements to .readthedocs.yml

Gabrielgerez
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attempt 2 at setting up requirements

Gabrielgerez
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Fix typo in .readthedocs.yml

Gabrielgerez
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Fix a second typo in .readthedocs.yml

Gabrielgerez
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Fix incoming build error in rtd

Gabrielgerez
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Update .readthedocs.yml

robertodr
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Pin sphinx

robertodr
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Update betzy_example.job
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cavity function used directly instead of projected first (MRChemSoft#458 )

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Convert default radii to bohr when input units are not angstrom (MRChemSoft#473 )

robertodr
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Refactor the Permittivity function (MRChemSoft#465 )

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Linear response with solvent (MRChemSoft#471 )

robertodr
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Bugfix: critical sign error in magnetic properties

stigrj
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Add test for magnetic properties

stigrj
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Validate cavity only if doing PCM

robertodr
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Tell user to specify radii explicitly when not known

robertodr
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add sqnm code

Moritz Gubler
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add readme of vcsqnm package

Moritz Gubler
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paritally finished structure of interface

Moritz Gubler
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saves

Moritz Gubler
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improve print statement

Moritz Gubler
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sketch of geopt working

Moritz Gubler
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remove unnecessary prints, adjust geopt params.

Moritz Gubler
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read in old previous solution as initial guess

Moritz Gubler
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add parameters, mpi barrier and return final result

moritzgubler
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update intrface to geompetry optimizer

moritzgubler
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added documentation and more output.

moritzgubler
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added mpi todo.

moritzgubler
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add print for automatic step size guessing

moritzgubler
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adjust print

moritzgubler
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adjust initial step size

moritzgubler
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Add geomerty optimizer input parameters

stigrj
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Update input parser

stigrj
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Make use of geometry optimization input parameters

stigrj
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Fix geomopt input defaults

stigrj
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Add GeometryOptimizer.use_previous_guess input option

stigrj
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Add some sentences to the documentation template

moritzgubler
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add license informations

moritzgubler
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merge historylist from initial repository.

moritzgubler
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pass json as const

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make position argument const

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improve get position function

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impove energy and force mechanism and add documentation

moritzgubler
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convert cout to cerr

moritzgubler
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Update src/vc_sqnm/README.md

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add missing ;

moritzgubler
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improve prints

moritzgubler
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write output json

moritzgubler
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format output

moritzgubler
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Update mpi barrier comment

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remove old comment

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dont copy scf results

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improve signature of function

moritzgubler
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imporve interface

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improve interface

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fix constant parameters

moritzgubler
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start work on manual

moritzgubler
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fix typo

moritzgubler
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more docs

moritzgubler
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finalize docs

moritzgubler
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reference geopt docs

moritzgubler
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print warning when the geometry optimization did

moritzgubler
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use mrchems print library for convergence warning.

moritzgubler
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Update geometry_optimization.rst

robertodr
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Add stub for SNQM test

robertodr
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Flesh out test

robertodr
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Tweak geometry optiimizer printed output

stigrj
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adapt output json

moritzgubler
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also write xyz file

moritzgubler
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remove prints

moritzgubler
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pass additional argument

moritzgubler
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fix output units of xyz file

moritzgubler
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add more comment in xyz file

moritzgubler
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flush output stream

moritzgubler
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use mrchem conversion factor

moritzgubler
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correct numAtoms in xyz writer

moritzgubler
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Add poisson-boltzmann to the SCRF (MRChemSoft#450 )

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XC by nodes
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node based DFT implemented and tested for second order GGA
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mrcpp tag
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omp_threads as keyword in the MPI section to set the number of omp threads and override the default value
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clean ups, comments
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superfast rotation in sad initial guess
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use overlap from mrcpp, RRmaximizer slightly optimized
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update mrcpp git tag
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dummy
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Update fetch_mrcpp.cmake

ilfreddy
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fix tests
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update mrcpp gittag
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update test and mrcpp gittag
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update test li_scf_pbe0 json file and gittag
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doc OMP_NUM_THREADS
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merge user_ref.rst
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git rm unwanted files
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Update doc/users/user_inp.rst

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Commits on Aug 5, 2024

Refactorization using component functions as Orbitals
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Commits on Aug 12, 2024

compiles with Func methods instead of variable
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Commits on Aug 14, 2024

qmfunction tests passes
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Commits on Aug 22, 2024

all tests passes except hessians
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Commits on Aug 23, 2024

all tests passes
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Commits on Aug 26, 2024

Commits on Aug 28, 2024

Commits on Dec 19, 2024

read and write orbitals in text format
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Commits on Dec 23, 2024

read and write set of orbitals
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Commits on Dec 30, 2024

documentation
gitpeterwind
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Commits on Jan 2, 2025

merged
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