Re: [QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

2020-06-30 Thread Hongyi Zhao 
On Tue, Jun 30, 2020 at 7:35 PM Samuel Poncé  wrote:
>
>
> Dear Hongyi,
>
> As Giovanni mentioned, if you use the QE develop branch from GitLab, then the 
> pw2wannier90.f90 from the QE branch is the one you should use.
>
> The pw2wannier90.f90 in the Wannier90 repo is an old one used to patch older 
> versions of QE.

Thanks a lot for your further clarification.

>
> Best,
> Samuel
>
>
> On Fri, 26 Jun 2020 at 05:01, Hongyi Zhao  wrote:
>>
>> Hongyi Zhao  于2020年6月26日周五 上午7:05写道：
>> >
>> > Giovanni Pizzi  于2020年6月26日周五 上午12:48写道：
>> > >
>> > > Dear Hongyi,
>> > >
>> > > If you use the ‘develop’ branch of QE, the version you find in the git 
>> > > of QE is the most recent.
>> >
>> > I've already on the ‘develop’ branch for both QE and wannier90 but
>> > still I noticed the differences I posted here. See following for more
>> > information:
>> >
>> > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git branch
>> > * develop
>> > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git log | head -5
>> > commit 2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b
>> > Merge: 7e1d806 5d872a9
>> > Author: Giovanni Pizzi 
>> > Date:   Sun May 31 23:52:13 2020 +0200
>> >
>> > werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git branch
>> > * develop
>> >   master
>> > werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git log | head -5
>> > commit d0b4a1129cad460ed0306b3579d7e9f472b4f162
>> > Merge: f209acf62 a72b129b2
>> > Author: giannozz 
>> > Date:   Wed Jun 24 15:51:52 2020 +
>> >
>> > werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
>> > PP/src/pw2wannier90.f90
>> > ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
>> > 4221759   14680
>>
>> Furthermore, I also compared this file shipped in qe-6.5 with the
>> wannier90.git/pwscf/v6.5/pw2wannier90.f90, but still they are
>> different:
>>
>> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git status
>> HEAD detached at qe-6.5
>> nothing to commit (use -u to show untracked files)
>>
>> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
>> PP/src/pw2wannier90.f90
>> ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
>> 197 8488196
>>
>>
>> >
>> >
>> >
>> > >
>> > > Here is the history:
>> > > https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90
>> > > The new diff is in these two commits:
>> > > https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482
>> > > https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8
>> > >
>> > > If you use the released version 6.5, you might want to use the one from 
>> > > Wannier90 instead.
>> > >
>> > > In the Wannier90 repo we just keep patch versions to be applied to 
>> > > already released versions of QE, to ‘backport’ new functionality.
>> > > The code in the develop branch of QE should be at the most recent 
>> > > version in general (so it’s included in future releases).
>> > >
>> > > Best,
>> > > Giovanni
>> > >
>> > >
>> > >
>> > > --
>> > > Giovanni Pizzi
>> > > Theory and Simulation of Materials and MARVEL, EPFL
>> > > http://people.epfl.ch/giovanni.pizzi
>> > > http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
>> > >
>> > > On 23 Jun 2020, at 06:55, Hongyi Zhao  wrote:
>> > >
>> > > Hi,
>> > >
>> > > I noticed that the pw2wannier90.f90 in q-e is different from the one
>> > > shipped with wannier90 source code:
>> > >
>> > > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
>> > > pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
>> > >4221759   14680
>> > >
>> > > Should I replace it with the one in wannier90 while compiling q-e? Any
>> > > hints for this problem?
>> > > --
>> > > Hongyi Zhao 
>> > > ___
>> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> > > users mailing list users@lists.quantum-espresso.org
>> > > https://lists.quantum-espresso.org/mailman/listinfo/users
>> > >
>> > >
>> > > ___
>> > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> > > users mailing list users@lists.quantum-espresso.org
>> > > https://lists.quantum-espresso.org/mailman/listinfo/users
>> >
>> >
>> >
>> > --
>> > Hongyi Zhao 
>>
>>
>>
>> --
>> Hongyi Zhao 
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
>
> 
> Dr. Samuel Poncé
> Laboratory of theory and simulation of materials
> Ecole polytechnique fédérale de Lausanne
> Switzerland
>
> Phone:  +41 21 693 50 10
> email: samuel.po...@epfl.ch
> web: https://people.epfl.ch/samuel.ponce/?lang=en
> 
>
>

Re: [QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

2020-06-30 Thread Samuel Poncé 
Dear Hongyi,

As Giovanni mentioned, if you use the QE develop branch from GitLab, then
the pw2wannier90.f90 from the QE branch is the one you should use.

The pw2wannier90.f90 in the Wannier90 repo is an old one used to patch
older versions of QE.

Best,
Samuel


On Fri, 26 Jun 2020 at 05:01, Hongyi Zhao  wrote:

> Hongyi Zhao  于2020年6月26日周五 上午7:05写道：
> >
> > Giovanni Pizzi  于2020年6月26日周五 上午12:48写道：
> > >
> > > Dear Hongyi,
> > >
> > > If you use the ‘develop’ branch of QE, the version you find in the git
> of QE is the most recent.
> >
> > I've already on the ‘develop’ branch for both QE and wannier90 but
> > still I noticed the differences I posted here. See following for more
> > information:
> >
> > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git branch
> > * develop
> > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git log | head -5
> > commit 2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b
> > Merge: 7e1d806 5d872a9
> > Author: Giovanni Pizzi 
> > Date:   Sun May 31 23:52:13 2020 +0200
> >
> > werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git branch
> > * develop
> >   master
> > werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git log | head -5
> > commit d0b4a1129cad460ed0306b3579d7e9f472b4f162
> > Merge: f209acf62 a72b129b2
> > Author: giannozz 
> > Date:   Wed Jun 24 15:51:52 2020 +
> >
> > werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
> > PP/src/pw2wannier90.f90
> > ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
> > 4221759   14680
>
> Furthermore, I also compared this file shipped in qe-6.5 with the
> wannier90.git/pwscf/v6.5/pw2wannier90.f90, but still they are
> different:
>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git status
> HEAD detached at qe-6.5
> nothing to commit (use -u to show untracked files)
>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
> PP/src/pw2wannier90.f90
> ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
> 197 8488196
>
>
> >
> >
> >
> > >
> > > Here is the history:
> > > https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90
> > > The new diff is in these two commits:
> > >
> https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482
> > >
> https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8
> > >
> > > If you use the released version 6.5, you might want to use the one
> from Wannier90 instead.
> > >
> > > In the Wannier90 repo we just keep patch versions to be applied to
> already released versions of QE, to ‘backport’ new functionality.
> > > The code in the develop branch of QE should be at the most recent
> version in general (so it’s included in future releases).
> > >
> > > Best,
> > > Giovanni
> > >
> > >
> > >
> > > --
> > > Giovanni Pizzi
> > > Theory and Simulation of Materials and MARVEL, EPFL
> > > http://people.epfl.ch/giovanni.pizzi
> > > http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
> > >
> > > On 23 Jun 2020, at 06:55, Hongyi Zhao  wrote:
> > >
> > > Hi,
> > >
> > > I noticed that the pw2wannier90.f90 in q-e is different from the one
> > > shipped with wannier90 source code:
> > >
> > > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
> > > pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
> > >4221759   14680
> > >
> > > Should I replace it with the one in wannier90 while compiling q-e? Any
> > > hints for this problem?
> > > --
> > > Hongyi Zhao 
> > > ___
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> > > users mailing list users@lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> > >
> > >
> > > ___
> > > Quantum ESPRESSO is supported by MaX (
> www.max-centre.eu/quantum-espresso)
> > > users mailing list users@lists.quantum-espresso.org
> > > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >
> > --
> > Hongyi Zhao 
>
>
>
> --
> Hongyi Zhao 
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 


Dr. Samuel Poncé
Laboratory of theory and simulation of materials
Ecole polytechnique fédérale de Lausanne
Switzerland

Phone:  +41 21 693 50 10
email: samuel.po...@epfl.ch
web: https://people.epfl.ch/samuel.ponce/?lang=en

___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

2020-06-25 Thread Hongyi Zhao 
Hongyi Zhao  于2020年6月26日周五 上午7:05写道：
>
> Giovanni Pizzi  于2020年6月26日周五 上午12:48写道：
> >
> > Dear Hongyi,
> >
> > If you use the ‘develop’ branch of QE, the version you find in the git of 
> > QE is the most recent.
>
> I've already on the ‘develop’ branch for both QE and wannier90 but
> still I noticed the differences I posted here. See following for more
> information:
>
> werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git branch
> * develop
> werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git log | head -5
> commit 2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b
> Merge: 7e1d806 5d872a9
> Author: Giovanni Pizzi 
> Date:   Sun May 31 23:52:13 2020 +0200
>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git branch
> * develop
>   master
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git log | head -5
> commit d0b4a1129cad460ed0306b3579d7e9f472b4f162
> Merge: f209acf62 a72b129b2
> Author: giannozz 
> Date:   Wed Jun 24 15:51:52 2020 +
>
> werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
> PP/src/pw2wannier90.f90
> ../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
> 4221759   14680

Furthermore, I also compared this file shipped in qe-6.5 with the
wannier90.git/pwscf/v6.5/pw2wannier90.f90, but still they are
different:

werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git status
HEAD detached at qe-6.5
nothing to commit (use -u to show untracked files)

werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
PP/src/pw2wannier90.f90
../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
197 8488196


>
>
>
> >
> > Here is the history:
> > https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90
> > The new diff is in these two commits:
> > https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482
> > https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8
> >
> > If you use the released version 6.5, you might want to use the one from 
> > Wannier90 instead.
> >
> > In the Wannier90 repo we just keep patch versions to be applied to already 
> > released versions of QE, to ‘backport’ new functionality.
> > The code in the develop branch of QE should be at the most recent version 
> > in general (so it’s included in future releases).
> >
> > Best,
> > Giovanni
> >
> >
> >
> > --
> > Giovanni Pizzi
> > Theory and Simulation of Materials and MARVEL, EPFL
> > http://people.epfl.ch/giovanni.pizzi
> > http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
> >
> > On 23 Jun 2020, at 06:55, Hongyi Zhao  wrote:
> >
> > Hi,
> >
> > I noticed that the pw2wannier90.f90 in q-e is different from the one
> > shipped with wannier90 source code:
> >
> > werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
> > pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
> >4221759   14680
> >
> > Should I replace it with the one in wannier90 while compiling q-e? Any
> > hints for this problem?
> > --
> > Hongyi Zhao 
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > ___
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Hongyi Zhao 



-- 
Hongyi Zhao 
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

2020-06-25 Thread Hongyi Zhao 
Giovanni Pizzi  于2020年6月26日周五 上午12:48写道：
>
> Dear Hongyi,
>
> If you use the ‘develop’ branch of QE, the version you find in the git of QE 
> is the most recent.

I've already on the ‘develop’ branch for both QE and wannier90 but
still I noticed the differences I posted here. See following for more
information:

werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git branch
* develop
werner@X10DAi-01:~/Public/hpc/tools/wannier90.git$ git log | head -5
commit 2f4aed6a35ab7e8b38dbe196aa4925ab3e9deb1b
Merge: 7e1d806 5d872a9
Author: Giovanni Pizzi 
Date:   Sun May 31 23:52:13 2020 +0200

werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git branch
* develop
  master
werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ git log | head -5
commit d0b4a1129cad460ed0306b3579d7e9f472b4f162
Merge: f209acf62 a72b129b2
Author: giannozz 
Date:   Wed Jun 24 15:51:52 2020 +

werner@X10DAi-01:~/Public/hpc/q-e/q-e.git$ diff
PP/src/pw2wannier90.f90
../../tools/wannier90.git/pwscf/v6.5/pw2wannier90.f90 | wc
4221759   14680



>
> Here is the history:
> https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90
> The new diff is in these two commits:
> https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482
> https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8
>
> If you use the released version 6.5, you might want to use the one from 
> Wannier90 instead.
>
> In the Wannier90 repo we just keep patch versions to be applied to already 
> released versions of QE, to ‘backport’ new functionality.
> The code in the develop branch of QE should be at the most recent version in 
> general (so it’s included in future releases).
>
> Best,
> Giovanni
>
>
>
> --
> Giovanni Pizzi
> Theory and Simulation of Materials and MARVEL, EPFL
> http://people.epfl.ch/giovanni.pizzi
> http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
>
> On 23 Jun 2020, at 06:55, Hongyi Zhao  wrote:
>
> Hi,
>
> I noticed that the pw2wannier90.f90 in q-e is different from the one
> shipped with wannier90 source code:
>
> werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
> pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
>4221759   14680
>
> Should I replace it with the one in wannier90 while compiling q-e? Any
> hints for this problem?
> --
> Hongyi Zhao 
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Hongyi Zhao 
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

2020-06-25 Thread Giovanni Pizzi 
Dear Hongyi,

If you use the ‘develop’ branch of QE, the version you find in the git of QE is 
the most recent.

Here is the history:
https://gitlab.com/QEF/q-e/-/commits/develop/PP/src/pw2wannier90.f90
The new diff is in these two commits:
https://gitlab.com/QEF/q-e/-/commit/6147076521a62437068100e6fa5a36898061a482
https://gitlab.com/QEF/q-e/-/commit/ca5334bdb05e4fe85ec1eac182f352cddd365cd8

If you use the released version 6.5, you might want to use the one from 
Wannier90 instead.

In the Wannier90 repo we just keep patch versions to be applied to already 
released versions of QE, to ‘backport’ new functionality.
The code in the develop branch of QE should be at the most recent version in 
general (so it’s included in future releases).

Best,
Giovanni



--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 23 Jun 2020, at 06:55, Hongyi Zhao 
mailto:hongyi.z...@gmail.com>> wrote:

Hi,

I noticed that the pw2wannier90.f90 in q-e is different from the one
shipped with wannier90 source code:

werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
   4221759   14680

Should I replace it with the one in wannier90 while compiling q-e? Any
hints for this problem?
--
Hongyi Zhao mailto:hongyi.z...@gmail.com>>
___
Quantum ESPRESSO is supported by MaX 
(www.max-centre.eu/quantum-espresso)
users mailing list 
users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

___
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users mailing list users@lists.quantum-espresso.org
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[QE-users] Is pw2wannier90.f90 not up-to-date with the one in wannier90 source code?

2020-06-22 Thread Hongyi Zhao 
Hi,

I noticed that the pw2wannier90.f90 in q-e is different from the one
shipped with wannier90 source code:

werner@X10DAi-01:~/Public/hpc/tools/wannier90.git/pwscf/v6.5$ diff
pw2wannier90.f90 ../../../../q-e/q-e.git/PP/src/pw2wannier90.f90 | wc
4221759   14680

Should I replace it with the one in wannier90 while compiling q-e? Any
hints for this problem?
-- 
Hongyi Zhao 
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users