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More things to do
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6035 c92efa57-630b-4861-b058-cf58834340f0
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TODO
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TODO
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@ -7,12 +7,9 @@ TODO LIST - October 2009
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1.1.2 pseudopotential upload facility: missing in action, should be
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re-implemented, unless we decide to move the psedupotential
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table elsewhere (qe-forge, wiki)
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1.1.3 file upload facility is also missing in action. Should be
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re-implement (or do we want to move it to qe-forge?)
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1.2 www.pwscf.org: should disappear altogether
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(unless we decide to give it a new role)
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1.2 www.pwscf.org: should disappear altogether (done)
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1.3 CVS restructuring:
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1.3.1 external libraries in *.tar.gz format
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1.3.1 external libraries in *.tar.gz format (done - to be checked)
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1.3.2 no pseudopotentials in CVS any longer
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1.3.3 only general-purpose modules in Modules/
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1.4 mailing lists:
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@ -55,8 +52,9 @@ TODO LIST - October 2009
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4) Development
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4.1 Big new developments to add:
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4.1.1 ready: QHA (remove pwtools/fqha.f90)
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4.1.2 ready: TD-DFPT
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4.1.0 ready: QHA (remove pwtools/fqha.f90)
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4.1.1 ready: TD-DFPT
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4.1.2 coming soon (?): vdW with nonlocal xc functional
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4.1.3 coming soon (?): new GWW
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4.1.4 coming soon (?): electron-phonon (EPW)
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4.1.5 next: bio-oriented stuff (Solvent Models, PCM, QM-MM)
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@ -64,6 +62,7 @@ TODO LIST - October 2009
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Wyckoff interface
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4.2 Small new developments, desirable or to be added:
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4.2.0 configure and MKL 10.2: what to do?
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4.2.1 configure doesn't recognize ifort+acml; maybe we should use
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AC_PROG_FC instead of AC_PROG_F77; is __ALPHA still used ?
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4.2.2 Add check if constraints break the symmetry
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@ -135,6 +134,7 @@ TODO LIST - October 2009
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4.3.3 grid-ization/parallelization of the phonon code: irreps and
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q-vectors should be distributed across processors/grid computers
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4.3.4 PH: use charge mixing instead of potential mixing
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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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4.4.1 Increase modularization by
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@ -179,7 +179,6 @@ TODO LIST - October 2009
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4.4.9 too many confusing error messages are still around
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4.4.10 Output should be more informative and less confused, better
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structured, and ready for automatic reading by xcrysden
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(see qe-forge for a recent problem with output and xcrysden)
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4.4.11 any possibility to merge the various solve_* in PH ?
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4.4.12 Replace "use pwcom" with more "use" statements
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4.4.13 The calculation of P_c x|\psi> should be extracted from PH,
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