From noreply ＠ sourceforge.jp  Tue Jul 15 10:49:49 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Tue, 15 Jul 2014 10:49:49 +0900
Subject: [Molds-dev] [molds] #34045: Space fixed atoms in optimization
Message-ID: <1405388989.167115.16682.nullmailer@sourceforge.jp>

#34045: Space fixed atoms in optimization

  Open Date: 2014-07-15 10:49
Last Update: 2014-07-15 10:49

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34045
RSS feed for this Ticket:
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Last Changes/Comment for this Ticket:
2014-07-15 10:49 Update by: mikiya_fujii

 * New Ticket "Space fixed atoms in optimization" created

---------------------------------------------------------------------
Ticket Status:

      Reporter: mikiya_fujii
         Owner: mikiya_fujii
          Type: 機能リクエスト
        Status: オープン
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: なし
---------------------------------------------------------------------

Ticket details:

Space fixed atoms in optimization

-- 
This is Ticket on Project MolDS.
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Project URL: http://sourceforge.jp/projects/molds
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From noreply ＠ sourceforge.jp  Tue Jul 15 20:27:52 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Tue, 15 Jul 2014 20:27:52 +0900
Subject: [Molds-dev] [molds] #34045: Space fixed atoms in optimization
Message-ID: <1405423672.680814.8950.nullmailer@sourceforge.jp>

#34045: Space fixed atoms in optimization

  Open Date: 2014-07-15 10:49
Last Update: 2014-07-15 20:27

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34045
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34045

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-15 20:27 Update by: mikiya_fujii

 * Ticket Close date set to 2014-07-15 20:27
 * 状況 Update from オープン to 完了.
 * 解決法 Update from なし to 修正済み.

Comment:

completed at r1683

---------------------------------------------------------------------
Ticket Status:

      Reporter: mikiya_fujii
         Owner: mikiya_fujii
          Type: 機能リクエスト
        Status: 完了
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: 修正済み
---------------------------------------------------------------------

Ticket details:

Space fixed atoms in optimization

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34045
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From noreply ＠ sourceforge.jp  Wed Jul 16 03:19:47 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Wed, 16 Jul 2014 03:19:47 +0900
Subject: [Molds-dev] [molds] #34049: bug in mpi/AsyncCommunicator.h
Message-ID: <1405448388.002577.793.nullmailer@sourceforge.jp>

#34049: bug in mpi/AsyncCommunicator.h

  Open Date: 2014-07-16 03:19
Last Update: 2014-07-16 03:19

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34049
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34049

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Last Changes/Comment for this Ticket:
2014-07-16 03:19 Update by: mikiya_fujii

 * New Ticket "bug in mpi/AsyncCommunicator.h" created

---------------------------------------------------------------------
Ticket Status:

      Reporter: mikiya_fujii
         Owner: mikiya_fujii
          Type: バグ
        Status: オープン
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: なし
---------------------------------------------------------------------

Ticket details:

bug in mpi/AsyncCommunicator.h

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

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From noreply ＠ sourceforge.jp  Wed Jul 16 03:20:52 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Wed, 16 Jul 2014 03:20:52 +0900
Subject: [Molds-dev] [molds] #34049: bug in mpi/AsyncCommunicator.h
Message-ID: <1405448452.665104.8103.nullmailer@sourceforge.jp>

#34049: bug in mpi/AsyncCommunicator.h

  Open Date: 2014-07-16 03:19
Last Update: 2014-07-16 03:20

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34049
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34049

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Last Changes/Comment for this Ticket:
2014-07-16 03:20 Update by: mikiya_fujii

 * Ticket Close date set to 2014-07-16 03:20
 * 状況 Update from オープン to 完了.
 * 解決法 Update from なし to 修正済み.

Comment:

fixed at r1684

---------------------------------------------------------------------
Ticket Status:

      Reporter: mikiya_fujii
         Owner: mikiya_fujii
          Type: バグ
        Status: 完了
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: 修正済み
---------------------------------------------------------------------

Ticket details:

bug in mpi/AsyncCommunicator.h

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

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From noreply ＠ sourceforge.jp  Wed Jul 16 11:36:25 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Wed, 16 Jul 2014 11:36:25 +0900
Subject: [Molds-dev] [molds] #34050: output format of molecular which user
 wanna calculates and MPI-conditions are modified.
Message-ID: <1405478185.944215.14654.nullmailer@sourceforge.jp>

#34050: output format of molecular which user wanna calculates and MPI-conditions are modified.

  Open Date: 2014-07-16 11:36
Last Update: 2014-07-16 11:36

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34050
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34050

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Last Changes/Comment for this Ticket:
2014-07-16 11:36 Update by: mikiya_fujii

 * New Ticket "output format of molecular which user wanna calculates and MPI-conditions are modified." created

---------------------------------------------------------------------
Ticket Status:

      Reporter: mikiya_fujii
         Owner: mikiya_fujii
          Type: バグ
        Status: オープン
      Priority: 4
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 3
    Resolution: なし
---------------------------------------------------------------------

Ticket details:

output format of a molecule which user wanna calculate and MPI-conditions are modified.

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34050
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From noreply ＠ sourceforge.jp  Wed Jul 16 13:46:07 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Wed, 16 Jul 2014 13:46:07 +0900
Subject: [Molds-dev] [molds] #34050: output format of molecular which user
 wanna calculates and MPI-conditions are modified.
Message-ID: <1405485967.423204.6622.nullmailer@sourceforge.jp>

#34050: output format of molecular which user wanna calculates and MPI-conditions are modified.

  Open Date: 2014-07-16 11:36
Last Update: 2014-07-16 13:46

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34050
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34050

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-16 13:46 Update by: mikiya_fujii

 * Ticket Close date set to 2014-07-16 13:46
 * 状況 Update from オープン to 完了.
 * 解決法 Update from なし to 修正済み.
 * チケットの種類 Update from バグ to パッチ.

Comment:

openMP is also written.
compeleted at r1686

---------------------------------------------------------------------
Ticket Status:

      Reporter: mikiya_fujii
         Owner: mikiya_fujii
          Type: パッチ
        Status: 完了
      Priority: 4
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 3
    Resolution: 修正済み
---------------------------------------------------------------------

Ticket details:

output format of a molecule which user wanna calculate and MPI-conditions are modified.

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34050
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From noreply ＠ sourceforge.jp  Mon Jul 21 02:08:27 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Mon, 21 Jul 2014 02:08:27 +0900
Subject: [Molds-dev] [molds] #34060: Fix compilation problem with GCC 4.9
Message-ID: <1405876107.964240.8023.nullmailer@sourceforge.jp>

#34060: Fix compilation problem with GCC 4.9

  Open Date: 2014-07-21 02:08
Last Update: 2014-07-21 02:08

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34060
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34060

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-21 02:08 Update by: ktns

 * New Ticket "Fix compilation problem with GCC 4.9" created

---------------------------------------------------------------------
Ticket Status:

      Reporter: ktns
         Owner: ktns
          Type: バグ
        Status: オープン
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: なし
---------------------------------------------------------------------

Ticket details:

GCC 4.9 causes build problem with boost::serialization.

http://stackoverflow.com/questions/23440210/error-no-match-for-operator-using-boostserialisation

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34060
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From noreply ＠ sourceforge.jp  Mon Jul 21 02:10:38 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Mon, 21 Jul 2014 02:10:38 +0900
Subject: [Molds-dev] [molds] #34060: Fix compilation problem with GCC 4.9
Message-ID: <1405876238.434101.11044.nullmailer@sourceforge.jp>

#34060: Fix compilation problem with GCC 4.9

  Open Date: 2014-07-21 02:08
Last Update: 2014-07-21 02:10

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34060
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34060

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-21 02:10 Update by: ktns

 * Ticket Close date set to 2014-07-21 02:10
 * 状況 Update from オープン to 完了.
 * 解決法 Update from なし to 修正済み.

Comment:

Fixed by r1697

---------------------------------------------------------------------
Ticket Status:

      Reporter: ktns
         Owner: ktns
          Type: バグ
        Status: 完了
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: 修正済み
---------------------------------------------------------------------

Ticket details:

GCC 4.9 causes build problem with boost::serialization.

http://stackoverflow.com/questions/23440210/error-no-match-for-operator-using-boostserialisation

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34060
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From noreply ＠ sourceforge.jp  Mon Jul 21 13:03:45 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Mon, 21 Jul 2014 13:03:45 +0900
Subject: [Molds-dev] [molds] #32881: Refactor Optimizer classes using
	OptimizerState
Message-ID: <1405915425.137646.10152.nullmailer@sourceforge.jp>

#32881: Refactor Optimizer classes using OptimizerState

  Open Date: 2014-01-10 16:59
Last Update: 2014-07-21 13:03

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=32881
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=32881

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-21 13:03 Update by: ktns

 * マイルストーン Update from (未割り当て) to ver0.4.0.
 * Ticket Close date set to 2014-07-21 13:03
 * 状況 Update from オープン to 完了.
 * 解決法 Update from なし to 修正済み.

Comment:

Finished by r1700

---------------------------------------------------------------------
Ticket Status:

      Reporter: ktns
         Owner: ktns
          Type: パッチ
        Status: 完了
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: 修正済み
---------------------------------------------------------------------

Ticket details:

Refactor Optimizer classes using OptimizerState class to improve reusability.

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

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    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=32881
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From noreply ＠ sourceforge.jp  Mon Jul 21 18:35:26 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Mon, 21 Jul 2014 18:35:26 +0900
Subject: [Molds-dev] [molds] #34062: Use GEDIIS superposed force to
 calculate RFO step
Message-ID: <1405935326.027387.1559.nullmailer@sourceforge.jp>

#34062: Use GEDIIS superposed force to calculate RFO step

  Open Date: 2014-07-21 18:35
Last Update: 2014-07-21 18:35

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34062
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34062

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-21 18:35 Update by: ktns

 * New Ticket "Use GEDIIS superposed force to calculate RFO step" created

---------------------------------------------------------------------
Ticket Status:

      Reporter: ktns
         Owner: ktns
          Type: バグ
        Status: オープン
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: なし
---------------------------------------------------------------------

Ticket details:

According to Eq.7 of Ref. LF_2006, the RFO step as a 2nd order correction of the GEDIIS geometry,
should be calculated by the GEDIIS superposed force, instead of the force obtained from previous geometry.

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
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URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34062
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From noreply ＠ sourceforge.jp  Mon Jul 21 18:51:10 2014
From: noreply ＠ sourceforge.jp (SourceForge Ticket System)
Date: Mon, 21 Jul 2014 18:51:10 +0900
Subject: [Molds-dev] [molds] #34062: Use GEDIIS superposed force to
 calculate RFO step
Message-ID: <1405936270.276000.1052.nullmailer@sourceforge.jp>

#34062: Use GEDIIS superposed force to calculate RFO step

  Open Date: 2014-07-21 18:35
Last Update: 2014-07-21 18:51

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34062
RSS feed for this Ticket:
    http://sourceforge.jp/ticket/ticket_rss.php?group_id=6231&tid=34062

---------------------------------------------------------------------

Last Changes/Comment for this Ticket:
2014-07-21 18:51 Update by: ktns

 * Ticket Close date set to 2014-07-21 18:51
 * 状況 Update from オープン to 完了.
 * 解決法 Update from なし to 修正済み.

Comment:

fixed by r1703

---------------------------------------------------------------------
Ticket Status:

      Reporter: ktns
         Owner: ktns
          Type: バグ
        Status: 完了
      Priority: 5 - 中
     MileStone: ver0.4.0
     Component: (未割り当て)
      Severity: 5 - 中
    Resolution: 修正済み
---------------------------------------------------------------------

Ticket details:

According to Eq.7 of Ref. LF_2006, the RFO step as a 2nd order correction of the GEDIIS geometry,
should be calculated by the GEDIIS superposed force, instead of the force obtained from previous geometry.

-- 
This is Ticket on Project MolDS.
MolDS Project hosted on SourceForge.JP.

Project URL: http://sourceforge.jp/projects/molds
SourceForge.JP: http://sourceforge.jp

URL for this Ticket:
    http://sourceforge.jp/ticket/browse.php?group_id=6231&tid=34062
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From ktns.87 ＠ gmail.com  Fri Jul 25 15:09:05 2014
From: ktns.87 ＠ gmail.com (Katsuhiko Nishimra)
Date: Fri, 25 Jul 2014 15:09:05 +0900
Subject: [Molds-dev] Fwd: [src:molds] Fix FTBFS with GCC-4.9
In-Reply-To: <20140721175014.GA7448@netzach.ktns.kdns.info>
References: <20140721175014.GA7448@netzach.ktns.kdns.info>
Message-ID: <CAB0e0nr9T0oGkEq7DH4NyKDSs22N+6wtJHmLvVdv39kwA4Rk9A@mail.gmail.com>

Hi,

I am one of upstream authors, and I've prepared the patch that fixes
this bug. (https://bugs.debian.org/746884)

I'm glad if you maintainers could take your time to merge this patch
into the package.

FYI, this patch is already in the trunk of upstream repository (rev 1697).

Thanks!

-- 
Katsuhiko Nishimra

ktns.87 ＠ gmail.com
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