[Q-e-developers] SCAN functional
Vigil-Fowler, Derek
Derek.Vigil-Fowler at nrel.gov
Thu Mar 23 08:11:50 CET 2017
Hi Nicola,
Many thanks for pointing me towards that March Meeting talk and for
cc¹ing Roberto and Annabella. I will wait to see if they respond here and
will contact the grad student on that work if I don¹t hear back.
I appreciate the reminder of it being most proper to use PPs generated
using the same functional as used in the solid state (which I take for
granted for standard functionals). It seems like the work done to date in
VASP, e.g. http://journals.aps.org/prx/pdf/10.1103/PhysRevX.6.041005, uses
PBE for the PP and fingers are crossed that it is ok to use this PP in a
SCAN calculation in the solid state.
-Derek
On 3/22/17, 7:02 PM, "q-e-developers-bounces at qe-forge.org on behalf of
q-e-developers-request at qe-forge.org" <q-e-developers-bounces at qe-forge.org
on behalf of q-e-developers-request at qe-forge.org> wrote:
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>Today's Topics:
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> 1. Fwd: [Pw_forum] Bug report (QE 6.1): Hybrid functional +
> Gamma-trick (Paolo Giannozzi)
> 2. SCAN functional (Vigil-Fowler, Derek)
> 3. Re: SCAN functional (Nicola Marzari)
> 4. Re: Personal QE mirror (the "official" one is not working
> anymore) (Samuel Ponc?)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Wed, 22 Mar 2017 14:03:17 +0100
>From: Paolo Giannozzi <p.giannozzi at gmail.com>
>Subject: [Q-e-developers] Fwd: [Pw_forum] Bug report (QE 6.1): Hybrid
> functional + Gamma-trick
>To: General discussion list for Quantum ESPRESSO developers
> <q-e-developers at qe-forge.org>
>Message-ID:
> <CAPMgbCt4SO_=UX51MvYjaKDKvFiqk6tk=gTK7umSPrSxJu0skQ at mail.gmail.com>
>Content-Type: text/plain; charset="utf-8"
>
>FYI - Paolo
>
>
>---------- Forwarded message ----------
>From: Paolo Giannozzi <p.giannozzi at gmail.com>
>Date: Wed, Mar 22, 2017 at 1:45 PM
>Subject: Re: [Pw_forum] Bug report (QE 6.1): Hybrid functional +
>Gamma-trick
>To: PWSCF Forum <pw_forum at pwscf.org>
>Cc: Marco Govoni <mgovoni at uchicago.edu>, He Ma <mahe at uchicago.edu>
>
>
>I am 100% sure that this bug was fixed in rev.13158, Nov.17 (see
>attached patch). Maybe it was re-introduced with subsequent changes.
>
>Paolo
>
>On Wed, Mar 22, 2017 at 1:06 PM, Hosung Seo <hseo at uchicago.edu> wrote:
>> Dear QE developers,
>>
>> It seems like there is a bug in quantum espresso 6.1 for the following
>> combination: (1) hybrid functional + (2) gamma-trick + (3) spin
>>polarization
>> + (4) npool of 2.
>>
>> With this combination, the calculation crashes right after the first PBE
>> calculation. I haven?t tested the (3) and (4) parts thoroughly, but the
>> problem goes away if I turn off the gamma-trick.
>>
>> The calculations have been done using a local linux cluster at the
>> University of Chicago compiled with mkl and intelmpi.
>>
>> The following is two examples to reproduce the error.
>>
>> 1. SrTiO3: 5-atom cubic unit cell.
>>
>> &CONTROL
>> calculation = 'scf'
>> restart_mode = 'from_scratch'
>> prefix = 'SrTiO3'
>> pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF/'
>> outdir = './out/'
>> wf_collect = .true.
>> tprnfor = .true.
>> verbosity = 'high'
>> /
>> &SYSTEM
>> ibrav = 0, celldm(1) = 1.889726164
>> nat = 5
>> ntyp = 3
>> ecutwfc = 80
>> nosym = .FALSE.
>> occupations = ?from_input'
>> nspin = 2
>> nbnd = 24
>> input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
>> exx_fraction = 0.25
>> exxdiv_treatment = 'gygi-baldereschi'
>> ecutfock = 160
>> /
>> &ELECTRONS
>> electron_maxstep = 400
>> conv_thr = 1.0d-6
>> mixing_mode = 'plain'
>> mixing_beta = 0.7
>> diagonalization = 'david'
>> startingpot = 'atomic'
>> startingwfc = 'atomic+random'
>> /
>> ATOMIC_SPECIES
>> Sr 87.6200 Sr_ONCV_PBE-1.0.upf
>> Ti 47.8670 Ti_ONCV_PBE-1.0.upf
>> O 13.6181 O_ONCV_PBE-1.0.upf
>> CELL_PARAMETERS alat
>> 3.9 0.000000000 0.000000000
>> 0.0000000000 3.9 0.000000000
>> 0.0000000000 0.000000000 3.9
>> K_POINTS gamma
>> OCCUPATIONS
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>>1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>>1.0000
>> 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
>>0.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>>1.0000
>> 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
>>1.0000
>> 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000
>>0.0000
>> ATOMIC_POSITIONS (crystal)
>> Sr 0.000000 0.000000 0.000000
>> Ti 0.500000 0.500000 0.500000
>> O 0.500000 0.000000 0.500000
>> O 0.500000 0.500000 0.000000
>> O 0.000000 0.500000 0.500000
>>
>>
>> 2. Divacancy defects in 4H-SiC
>>
>> &CONTROL
>> calculation = 'scf'
>> restart_mode = 'from_scratch'
>> prefix = 'SiC'
>> pseudo_dir = '/home/hseo/Quantum_Espresso/Pseudo/ONCV/UPF/'
>> outdir = './out/'
>> wf_collect = .TRUE.
>> tprnfor = .TRUE.
>> verbosity = 'high'
>> /
>> &SYSTEM
>> ibrav = 0, celldm(1) = 1.889726164
>> nat = 94
>> ntyp = 4
>> ecutwfc = 75
>> !nosym = .FALSE.
>> input_dft = 'pbe0', nqx1 = 1, nqx2 = 1, nqx3 = 1,
>> exx_fraction = 0.1522
>> exxdiv_treatment = 'gygi-baldereschi'
>> ecutfock = 150
>> occupations = 'fixed'
>> tot_charge = 0
>> nspin = 2
>> tot_magnetization = 2.0
>> nbnd = 220
>> /
>> &ELECTRONS
>> electron_maxstep = 600
>> conv_thr = 1.0d-6
>> mixing_mode = 'plain'
>> mixing_beta = 0.7
>> diagonalization = 'david'
>> /
>> ATOMIC_SPECIES
>> SI 28.0855 Si_ONCV_PBE-1.1.upf
>> C 12.0107 C_ONCV_PBE-1.0.upf
>> Si 28.0855 Si_ONCV_PBE-1.1.upf
>> c 12.0107 C_ONCV_PBE-1.0.upf
>> CELL_PARAMETERS alat
>> 9.262424249 0.000000000 0.000000000
>> 0.000000000 10.69532627 0.000000000
>> 0.000000000 0.000000000 10.08881286
>> K_POINTS gamma
>> ATOMIC_POSITIONS (crystal)
>> SI 0.000000000 0.000124178 0.000702724
>> SI 0.000000000 0.500102753 0.001133587
>> SI 0.333611965 -0.000436038 0.000922934
>> SI 0.334638309 0.500691089 0.001884120
>> SI 0.666388035 -0.000436038 0.000922934
>> SI 0.665361691 0.500691089 0.001884120
>> SI 0.166877869 0.250525229 0.000882846
>> SI 0.166831391 0.749906358 0.000846064
>> SI 0.500000000 0.250003549 0.000766964
>> SI 0.500000000 0.748696359 0.002126364
>> SI 0.833122131 0.250525229 0.000882846
>> SI 0.833168609 0.749906358 0.000846064
>> SI 0.000000000 0.000682516 0.500619609
>> SI 0.000000000 0.499361842 0.500435742
>> SI 0.334148901 -0.000724078 0.500484174
>> SI 0.665851099 -0.000724078 0.500484174
>> SI 0.167060791 0.250634939 0.500429611
>> SI 0.166103683 0.750398290 0.501116999
>> SI 0.500000000 0.249350728 0.501031085
>> SI 0.832939209 0.250634939 0.500429611
>> SI 0.833896317 0.750398290 0.501116999
>> SI 0.166647701 0.083351574 0.249862110
>> SI 0.169464599 0.583962130 0.249191958
>> SI 0.500000000 0.082576453 0.249707308
>> SI 0.833352299 0.083351574 0.249862110
>> SI 0.830535401 0.583962130 0.249191958
>> SI 0.000000000 0.334153622 0.249534433
>> SI 0.000000000 0.833233188 0.249917616
>> SI 0.335248397 0.335027706 0.249268766
>> SI 0.334435435 0.830837286 0.249233808
>> SI 0.664751603 0.335027706 0.249268766
>> SI 0.665564565 0.830837286 0.249233808
>> SI 0.000000000 0.166885638 0.750867675
>> SI 0.000000000 0.666873687 0.751221960
>> SI 0.333328800 0.166403846 0.751005507
>> SI 0.332665484 0.667080221 0.752275798
>> SI 0.666671200 0.166403846 0.751005507
>> SI 0.667334516 0.667080221 0.752275798
>> SI 0.165978706 0.416410857 0.750772538
>> SI 0.166520786 0.916793892 0.751050285
>> SI 0.500000000 0.415917582 0.752161749
>> SI 0.500000000 0.917230378 0.750826163
>> SI 0.834021294 0.416410857 0.750772538
>> SI 0.833479214 0.916793892 0.751050285
>> C 0.000000000 -0.000155093 0.188251811
>> C 0.000000000 0.501216912 0.189060636
>> C 0.332582885 -0.000098279 0.188612254
>> C 0.667417115 -0.000098279 0.188612254
>> C 0.166668064 0.249739014 0.188648821
>> C 0.166227868 0.750384658 0.188084126
>> C 0.500000000 0.249073268 0.188092335
>> C 0.833331936 0.249739014 0.188648821
>> C 0.833772132 0.750384658 0.188084126
>> C 0.000000000 0.000275527 0.688052668
>> C 0.000000000 0.500368856 0.687242995
>> C 0.333286706 -0.000363926 0.687609443
>> C 0.334307348 0.500558466 0.688686137
>> C 0.666713294 -0.000363926 0.687609443
>> C 0.665692652 0.500558466 0.688686137
>> C 0.166987596 0.250149842 0.687564852
>> C 0.166569664 0.750096541 0.688182223
>> C 0.500000000 0.249774654 0.688119566
>> C 0.500000000 0.748911361 0.688711039
>> C 0.833012404 0.250149842 0.687564852
>> C 0.833430336 0.750096541 0.688182223
>> C 0.167629661 0.083321649 0.438454910
>> C 0.169028602 0.584426225 0.438343182
>> C 0.500000000 0.082847247 0.438479533
>> C 0.832370339 0.083321649 0.438454910
>> C 0.830971398 0.584426225 0.438343182
>> C 0.000000000 0.333397452 0.438396905
>> C 0.000000000 0.833754984 0.438664541
>> C 0.336108895 0.335449207 0.438353191
>> C 0.334067257 0.830045778 0.438368398
>> C 0.663891105 0.335449207 0.438353191
>> C 0.665932743 0.830045778 0.438368398
>> C 0.000000000 0.166902705 0.938821409
>> C 0.000000000 0.666759892 0.938775792
>> C 0.333240690 0.166485812 0.938795233
>> C 0.333207067 0.666758010 0.938536466
>> C 0.666759310 0.166485812 0.938795233
>> C 0.666792933 0.666758010 0.938536466
>> C 0.166586305 0.416875812 0.937647274
>> C 0.166623421 0.916688530 0.938766695
>> C 0.500000000 0.416459195 0.938501910
>> C 0.500000000 0.916605037 0.937603231
>> C 0.833413695 0.416875812 0.937647274
>> C 0.833376579 0.916688530 0.938766695
>> Si 0.332148161 0.499695149 0.503809749
>> Si 0.500000000 0.750255231 0.503715732
>> Si 0.667851839 0.499695149 0.503809749
>> c 0.322480428 0.494428143 0.183482375
>> c 0.677519572 0.494428143 0.183482375
>> c 0.500000000 0.760692435 0.183511224
>>
>> Thank you
>>
>> Best,
>> Hosung Seo
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
>--
>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>--
>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>-------------- next part --------------
>--- trunk/espresso/PW/src/exx.f90 2016/11/14 15:20:42 13150
>+++ trunk/espresso/PW/src/exx.f90 2016/11/17 06:15:56 13158
>@@ -280,7 +280,6 @@
> USE klist, ONLY : xk, wk, nkstot, nks, qnorm
> USE wvfct, ONLY : nbnd
> USE start_k, ONLY : nk1,nk2,nk3
>- USE mp_pools, ONLY : npool
> USE control_flags, ONLY : iverbosity
> !
> IMPLICIT NONE
>@@ -573,7 +572,6 @@
> USE symm_base, ONLY : s
> USE cell_base, ONLY : at
> USE klist, ONLY : nkstot, xk
>- USE mp_pools, ONLY : npool
> IMPLICIT NONE
> REAL(dp), INTENT(in) :: xk_collect(:,:)
> !
>@@ -667,7 +665,6 @@
> USE wvfct, ONLY : nbnd, npwx, wg, current_k
> USE klist, ONLY : ngk, nks, nkstot, xk, wk, igk_k
> USE symm_base, ONLY : nsym, s, sr, ftau
>- USE mp_pools, ONLY : npool, nproc_pool, me_pool,
>inter_pool_comm
> USE mp_bands, ONLY : me_bgrp, set_bgrp_indices, nbgrp
> USE mp, ONLY : mp_sum, mp_bcast
> USE funct, ONLY : get_exx_fraction,
>start_exx,exx_is_active,&
>@@ -678,8 +675,6 @@
> USE us_exx, ONLY : rotate_becxx
> USE paw_variables, ONLY : okpaw
> USE paw_exx, ONLY : PAW_init_fock_kernel
>- USE mp_pools, ONLY : me_pool, my_pool_id, root_pool,
>nproc_pool, &
>- inter_pool_comm, my_pool_id,
>intra_pool_comm
> USE mp_orthopools, ONLY : intra_orthopool_comm
>
> IMPLICIT NONE
>@@ -775,8 +770,13 @@
> ibnd_buff_end = ibnd_end
> ENDIF
> !
>- IF (.not. allocated(exxbuff)) &
>- ALLOCATE( exxbuff(nrxxs*npol, ibnd_buff_start:ibnd_buff_end,
>nkqs))
>+ IF (.not. allocated(exxbuff)) THEN
>+ IF (gamma_only) THEN
>+ ALLOCATE( exxbuff(nrxxs*npol, ibnd_buff_start:ibnd_buff_end,
>nks))
>+ ELSE
>+ ALLOCATE( exxbuff(nrxxs*npol, ibnd_buff_start:ibnd_buff_end,
>nkqs))
>+ END IF
>+ END IF
> exxbuff=(0.0_DP,0.0_DP)
> !
> ! This is parallelized over pools. Each pool computes only its
>k-points
>@@ -920,17 +920,23 @@
> ! Each wavefunction in exxbuff is computed by a single pool, collect
>among
> ! pools in a smart way (i.e. without doing all-to-all sum and bcast)
> ! See also the initialization of working_pool in exx_mp_init
>-! IF (npool>1 ) CALL mp_sum(exxbuff, inter_pool_comm)
>- DO ikq = 1, nkqs
>- CALL mp_bcast(exxbuff(:,:,ikq), working_pool(ikq),
>intra_orthopool_comm)
>- ENDDO
>+ ! Note that in Gamma-only LSDA can be parallelized over two pools,
>and there
>+ ! is no need to communicate anything: each pools deals with its own
>spin
>+ !
>+ IF ( .NOT.gamma_only ) THEN
>+ DO ikq = 1, nkqs
>+ CALL mp_bcast(exxbuff(:,:,ikq), working_pool(ikq),
>intra_orthopool_comm)
>+ ENDDO
>+ END IF
> !
> ! For US/PAW only: compute <beta_I|psi_j,k+q> for the entire
>- ! de-symmetrized k+q grid by rotating the ones fro mthe irreducible
>wedge
>+ ! de-symmetrized k+q grid by rotating the ones from the irreducible
>wedge
>+ !
> IF(okvan) CALL rotate_becxx(nkqs, index_xk, index_sym, xkq_collect)
> !
> ! Initialize 4-wavefunctions one-center Fock integrals
> ! \int \psi_a(r)\phi_a(r)\phi_b(r')\psi_b(r')/|r-r'|
>+ !
> IF(okpaw) CALL PAW_init_fock_kernel()
> !
> IF ( use_ace) CALL aceinit ( )
>@@ -1199,13 +1205,13 @@
> IF( mod(im,2) == 0 ) THEN
> !$omp parallel do default(shared), private(ir)
> DO ir = 1, nrxxs
>- rhoc(ir) = exxbuff(ir,h_ibnd,ikq) *
>temppsic_aimag(ir) / omega
>+ rhoc(ir) = exxbuff(ir,h_ibnd,current_k) *
>temppsic_aimag(ir) / omega
> ENDDO
> !$omp end parallel do
> ELSE
> !$omp parallel do default(shared), private(ir)
> DO ir = 1, nrxxs
>- rhoc(ir) = exxbuff(ir,h_ibnd,ikq) * temppsic_dble(ir)
>/ omega
>+ rhoc(ir) = exxbuff(ir,h_ibnd,current_k) *
>temppsic_dble(ir) / omega
> ENDDO
> !$omp end parallel do
> ENDIF
>@@ -1279,8 +1285,8 @@
> !
> !$omp parallel do default(shared), private(ir)
> DO ir = 1, nrxxs
>- RESULT(ir) = RESULT(ir)+x1* dble(vc(ir))*
>dble(exxbuff(ir,h_ibnd,ikq))&
>-
>+x2*aimag(vc(ir))*aimag(exxbuff(ir,h_ibnd,ikq))
>+ RESULT(ir) = RESULT(ir)+x1* dble(vc(ir))*
>dble(exxbuff(ir,h_ibnd,current_k))&
>+
>+x2*aimag(vc(ir))*aimag(exxbuff(ir,h_ibnd,current_k))
> ENDDO
> !$omp end parallel do
> !
>@@ -2006,13 +2012,13 @@
> IF( mod(jbnd,2) == 0 ) THEN
> !$omp parallel do default(shared), private(ir)
> DO ir = 1, nrxxs
>- rhoc(ir) = exxbuff(ir,h_ibnd,ikq) *
>temppsic_aimag(ir) / omega
>+ rhoc(ir) = exxbuff(ir,h_ibnd,ikk) *
>temppsic_aimag(ir) / omega
> ENDDO
> !$omp end parallel do
> ELSE
> !$omp parallel do default(shared), private(ir)
> DO ir = 1, nrxxs
>- rhoc(ir) = exxbuff(ir,h_ibnd,ikq) *
>temppsic_dble(ir) / omega
>+ rhoc(ir) = exxbuff(ir,h_ibnd,ikk) *
>temppsic_dble(ir) / omega
> ENDDO
> !$omp end parallel do
> ENDIF
>
>------------------------------
>
>Message: 2
>Date: Wed, 22 Mar 2017 23:28:00 +0000
>From: "Vigil-Fowler, Derek" <Derek.Vigil-Fowler at nrel.gov>
>Subject: [Q-e-developers] SCAN functional
>To: "q-e-developers at qe-forge.org" <q-e-developers at qe-forge.org>
>Message-ID: <D4F8649D.565E%derek.vigil-fowler at nrel.gov>
>Content-Type: text/plain; charset="iso-8859-1"
>
>Hi QE developers,
> My name is Derek Vigil-Fowler and I am a Director's Postdoctoral
>Fellow at NREL in the US.
>
> I am intersted in using the SCAN functional and saw some activity
>in this forum back in October, but there was no resolution. Paolo said
>something about hearing second hand about an implementation in CP and
>someone else told me that Roberto Car's group had an implementation, but
>I don't see anything in CP other than TPSS. I thought I'd check back in
>on this since a decent amount of time has elapsed. If you could let me
>know if there's an implementation somewhere in QE community, that would
>be much appreciated. If not, I'll plow ahead with an implementation.
>
> Thanks for your time and attention.
>
>-Derek
>
>
>
>------------------------------
>
>Message: 3
>Date: Thu, 23 Mar 2017 00:42:30 +0100
>From: Nicola Marzari <nicola.marzari at epfl.ch>
>Subject: Re: [Q-e-developers] SCAN functional
>To: General discussion list for Quantum ESPRESSO developers
> <q-e-developers at qe-forge.org>, Roberto Car <rcar at princeton.edu>,
> "Annabella Selloni (aselloni at Princeton.EDU)" <aselloni at princeton.edu>
>Message-ID: <3e838222-2b5d-d641-1621-06f5be3c54ea at epfl.ch>
>Content-Type: text/plain; charset=windows-1252; format=flowed
>
>
>
>Dear Derek,
>
>
>I also saw this abstract the APS (I didn't manage to attend):
>http://meetings.aps.org/Meeting/MAR17/Session/P1.3
>
>Having SCAN in QE would be great - maybe (rather than doing an
>independent development) you could contact Roberto or Annabella
>(here in CC) to see what are their plans.
>
>Of course, it's not only a matter of implementing it in CP
>(or, ideally, in PW) - the old mantra was that pseudopotentials
>would need to be consistently generated with the same functional -
>but maybe in these days we are more modern.
>
> nicola
>
>
>
>On 23/03/2017 00:28, Vigil-Fowler, Derek wrote:
>> Hi QE developers,
>> My name is Derek Vigil-Fowler and I am a Director's
>>Postdoctoral Fellow at NREL in the US.
>>
>> I am intersted in using the SCAN functional and saw some
>>activity in this forum back in October, but there was no resolution.
>>Paolo said something about hearing second hand about an implementation
>>in CP and someone else told me that Roberto Car's group had an
>>implementation, but I don't see anything in CP other than TPSS. I
>>thought I'd check back in on this since a decent amount of time has
>>elapsed. If you could let me know if there's an implementation somewhere
>>in QE community, that would be much appreciated. If not, I'll plow ahead
>>with an implementation.
>>
>> Thanks for your time and attention.
>>
>> -Derek
>>
>> _______________________________________________
>> Q-e-developers mailing list
>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>
>--
>----------------------------------------------------------------------
>Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
>Director, National Centre for Competence in Research NCCR MARVEL, EPFL
>http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project
>
>
>------------------------------
>
>Message: 4
>Date: Wed, 22 Mar 2017 21:01:58 -0400
>From: Samuel Ponc? <samuel.pon at gmail.com>
>Subject: Re: [Q-e-developers] Personal QE mirror (the "official" one
> is not working anymore)
>To: General discussion list for Quantum ESPRESSO developers
> <q-e-developers at qe-forge.org>
>Message-ID:
> <CAESzT+51HV1bbtWCwRWHeKEi6vKRftvoP+v7KEpV5Ynv3NHnDA at mail.gmail.com>
>Content-Type: text/plain; charset="utf-8"
>
>Hello Filippo,
>
>Indeed the git mirror (to which the test-farm is linked with) is not
>updated.
>
>Is there a technical issue to restart it? If so could you confirm it. In
>that case I will sync the Buildbot testfarm with
>the svn repo like it was before.
>
>Thank you,
>
>Samuel
>
>
>On 22 March 2017 at 04:45, Anton Kozhevnikov <a.v.kozhevnikov at gmail.com>
>wrote:
>
>> Why won't you move the development of QE to github entirely? It seems
>>that
>> everyone around is using Git.
>>
>> https://rhodecode.com/insights/version-control-systems-2016
>>
>>
>>
>> On Wed, Mar 22, 2017 at 9:10 AM, Filippo Spiga <spiga.filippo at gmail.com>
>> wrote:
>>
>>> Hello,
>>>
>>> I am planning to continue to improve various technical aspects of the
>>> code in my spare time: the configure, the make files, support on
>>>parallel
>>> numerical libraries, some code beautification here and there.
>>>
>>> I am also personally curious to produce a proof-of-concept of the
>>>current
>>> QE distribution that has a different code structure, less "directory
>>>within
>>> a directory" but more flat and compact. Since code speaks by itself,
>>>there
>>> is no point of speculating about the what and the why. It is quicker to
>>> just do it.
>>>
>>> The entire "GIT thing" got somehow stop or extremely slow down, that's
>>> sad. Moreover I noticed the mirroring process that publish from SVN
>>>into
>>> the QEF GitHub profile stop 8 days ago.
>>>
>>> I do not think SVN branching system can well cope with major code
>>>changes
>>> and multiple development activities going on at the same time. Because
>>>of
>>> the current SVN-GIT mirroring situation, I am going to create my own
>>>fork
>>> of QE by create my own mirroring system and then push the code on my
>>> personal GitHub page. When I think something is ready, I will liaise
>>>with
>>> relevant parties to merge contributions in the main official
>>>distribution.
>>>
>>> Cheers
>>>
>>> --
>>> Filippo SPIGA ~ http://fspiga.github.io ~ skype: filippo.spiga
>>>
>>>
>>> _______________________________________________
>>> Q-e-developers mailing list
>>> Q-e-developers at qe-forge.org
>>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>>
>>
>>
>> _______________________________________________
>> Q-e-developers mailing list
>> Q-e-developers at qe-forge.org
>> http://qe-forge.org/mailman/listinfo/q-e-developers
>>
>>
>
>
>--
>
>--------------------------------------------------------------------------
>----------------------
> Dr. Samuel Ponc?
> Department of Materials
> University of Oxford
> Parks Road
> Oxford OX1 3PH, UK
>
> Phone: +44 1865 612789
> email: samuel.ponce at materials.ox.ac.uk
><fabio.caruso at materials.ox.ac.uk>
> web: http://giustino.materials.ox.ac.uk/index.php/Site/SamuelPonc%e9
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