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Updated list of things to be done
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7100 c92efa57-630b-4861-b058-cf58834340f0
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TODO
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TODO
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TODO LIST - August 2010
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TODO LIST - September 2010
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0) Suspected bugs/problems:
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@ -6,15 +6,16 @@ TODO LIST - August 2010
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0.2 "image" parallelization in CP
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0.3 projwfc in CP doesn't work for spin polarized case
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0.4 FFT grid dimensions not the same in PW and in CP for same data
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0.5 Small energy differences between PW and CP - maybe PP-related, but
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might also be a problem of Ewald calculation in CP ("raggio"?)
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(requires merge of all FFT-related variables between CP and PW)
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0.5 Small energy differences between PW and CP - maybe PP-related,
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but might also be a problem of Ewald calculation in CP ("raggio"?)
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0.6 Numerical instabilities with BLYP and TPSS
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0.7 Very often the first step of structural relaxation is too big.
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A better estimate of hessian would be the ultimate solution.
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1) Organization
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1.1 www.quantum-espresso.org:
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1.1.0 Better download page that allows selection of packages
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(see 1.3.0)
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1.1.1 update home page picture and sample applications
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1.1.2 pseudopotential upload facility:
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there is a problem with link to *.info files
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@ -23,8 +24,11 @@ TODO LIST - August 2010
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The list of papers should be replaced by a query to some
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database for cited papers.
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1.3 CVS/packaging:
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1.3.0 move to subversion
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1.3.1 no pseudopotentials in CVS any longer
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1.3.0 Rethink a directory structure that better reflects the structure
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of QE as packages (see 1.1.0, 2.0). Lots of files to be moved
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around: a good reason to move to subversion?
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1.3.1 no pseudopotentials in CVS any longer. Examples should download
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needed PPs from the web site (with a wget)
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1.3.2 run source-normalizer script dev-tools/src-normal
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1.3.3 The partition of code among directories should be reconsidered.
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There are circular dependencies that make the installation mechanism
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@ -33,8 +37,8 @@ TODO LIST - August 2010
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turn call files in flib/; Modules/mm_dispersions.f90 calls PW/rgen.f90;
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neb modules in Modules/ calling compute_scf in PW and CP...
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1.3.4 Everything that is not in the " QE core" or that is used only for
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special purposes should be extracted and moved into external libs,
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plugins, whatever is appropriate.
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special purposes (e.g.: EE/+Multigrid/) should be extracted and
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moved into external libs or plugins or whatever is appropriate
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1.4 mailing lists:
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1.4.1 add somewhere instructions on netiquette and how to post
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Send monthly reminder?
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@ -49,18 +53,20 @@ TODO LIST - August 2010
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2) Documentation
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2.1 Better (and shorter) FAQ list. Notably missing:
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- hardware for QE
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2.2 QE-Tutorial: should be moved to the cvs or svn of qe-forge.
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2.3 We should decide a strategy on where to put the documentation.
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2.0 We should decide a strategy on where to put the documentation.
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Now it is in Doc/ for everything, except for atomic/ and GWW/.
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We should decide which packages should have the documentation
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in other places. The same applies to examples.
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2.4 Documentation on how to generate PP for GIPAW calculation is missing
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2.5 Documentation and examples for EE/ stuff are absent
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in other places. The same applies to examples. See 1.3.0
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2.1 Better (and shorter) FAQ list. Notably missing:
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- hardware for QE
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- segmentation fault (present but not visible enough)
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2.2 QE-Tutorial: should be moved to the cvs or svn of qe-forge.
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2.3 Documentation on how to generate PP for GIPAW calculation is missing
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2.4 Documentation and examples for EE/ stuff are absent
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3) Pseudopotentials
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3.0 Set up standard tests for all PPs
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3.1 Add Coulomb PPs to PP library - requires extending the name
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convention to cover this case and updating the scripts that
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generate the PP table
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@ -100,13 +106,13 @@ TODO LIST - August 2010
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4.1.4 new GWW
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4.1.5 EPW (electron-phonon with Wannier stuff)
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4.1.6 G-space symmetrization also for phonons. In the meantime:
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rimove check on nonsymmeorphic symmetries in pw.x, leave it only
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rimove check on nonsymmorphic symmetries in pw.x, leave it only
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in the phonon code
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4.1.7 bio-oriented stuff :
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- MS2 plugin for QM-MM
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- Solvent Models
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- PCM
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4.1.8 Wannier-based exact-exchange in CP (version available)
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4.1.8 Wannier-based exact-exchange in CP (available)
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4.1.9 Wannier-based exact-exchange in PW (to be done)
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4.2 Small new developments, desirable or to be added:
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@ -116,9 +122,8 @@ TODO LIST - August 2010
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- ifort+mkl+scalapack troubles
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- add search for -lfftw3xf_intel
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- remove obsolete stuff: next is macppc
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4.2.2 constraints should be implemented in all cases, or else, the
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documentation should be more explicit on what works and what doesn't
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Also: add check if constraints break the symmetry
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4.2.2 constraints should be implemented in all cases;
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a check should be added if constraints break the symmetry
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4.2.3 inversion symmetry should allow real hamiltonian and wavefunctions
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4.2.4 nscf calculations are slow. There must be a way to make a better
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usage of the available information from the scf calculation:
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@ -199,8 +204,6 @@ TODO LIST - August 2010
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4.3.5 D3: verify status of parallelization, clean it up if needed
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4.4 Cleanup
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4.4.0 Complete the removal of old metadynamics stuff (or leave it for
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good if actually useful)
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4.4.1 Increase modularization by
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- collecting variables and routines acting on those variables
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into modules
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@ -319,7 +322,7 @@ TODO LIST - August 2010
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overwriting files of running processes. Should be done with
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care, or else every time a code crashes will make the following
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one crash as well!
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5.8 Add rotation of restart files, similar to what is done in CPMD:
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5.7 Add rotation of restart files, similar to what is done in CPMD:
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"The number of distinct RESTART files generated during CPMD runs
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is read from the next line. The restart files are written in turn.
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Default is 1. If you specify e.g. 3, then the files RESTART.1,
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