* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2016-11-29 8:48 Alexey Shvetsov
0 siblings, 0 replies; 8+ messages in thread
From: Alexey Shvetsov @ 2016-11-29 8:48 UTC (permalink / raw
To: gentoo-commits
commit: c4f97bbea166efdc1ce7d92cfcc71db83743468c
Author: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
AuthorDate: Tue Nov 29 08:47:48 2016 +0000
Commit: Alexey Shvetsov <alexxy <AT> gentoo <DOT> org>
CommitDate: Tue Nov 29 08:47:48 2016 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=c4f97bbe
sci-chemistry/gamess: Update install info
Package-Manager: portage-2.3.0
sci-chemistry/gamess/gamess-20161808.1.ebuild | 4 ++++
1 file changed, 4 insertions(+)
diff --git a/sci-chemistry/gamess/gamess-20161808.1.ebuild b/sci-chemistry/gamess/gamess-20161808.1.ebuild
index 8f62aa6..625bb7e 100644
--- a/sci-chemistry/gamess/gamess-20161808.1.ebuild
+++ b/sci-chemistry/gamess/gamess-20161808.1.ebuild
@@ -221,6 +221,10 @@ src_prepare() {
setenv GMS_MATHLIB atlas
setenv GMS_MATHLIB_PATH /usr/$(get_libdir)/atlas
setenv GMS_DDI_COMM sockets
+ setenv GMS_LIBCCHEM false
+ setenv GMS_PHI false
+ setenv GMS_SHMTYPE sysv
+ setenv GMS_OPENMP false
EOF
}
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2018-10-24 22:27 Andrew Savchenko
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Savchenko @ 2018-10-24 22:27 UTC (permalink / raw
To: gentoo-commits
commit: 243e204391a21eb4520f069be98359de9ecac556
Author: Andrew Savchenko <bircoph <AT> gentoo <DOT> org>
AuthorDate: Wed Oct 24 22:27:27 2018 +0000
Commit: Andrew Savchenko <bircoph <AT> gentoo <DOT> org>
CommitDate: Wed Oct 24 22:27:27 2018 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=243e2043
sci-chemistry/gamess: add memory check for USE=msucc
Signed-off-by: Andrew Savchenko <bircoph <AT> gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11
sci-chemistry/gamess/gamess-20180930.3.ebuild | 14 +++++++++++++-
sci-chemistry/gamess/metadata.xml | 2 +-
2 files changed, 14 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild
index ce3b8eba8..fe96a626b 100644
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3.ebuild
@@ -3,7 +3,7 @@
EAPI=6
-inherit fortran-2 flag-o-matic pax-utils toolchain-funcs
+inherit check-reqs fortran-2 flag-o-matic pax-utils toolchain-funcs
DESCRIPTION="A powerful quantum chemistry package"
HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
@@ -40,6 +40,17 @@ RESTRICT="fetch"
GAMESS_DOWNLOAD="http://www.msg.ameslab.gov/GAMESS/License_Agreement.html"
GAMESS_VERSION="September 30, 2018 R3"
+pre_build_checks() {
+ if use msucc; then
+ CHECKREQS_MEMORY=6G
+ check-reqs_pkg_setup
+ fi
+}
+
+pkg_pretend() {
+ pre_build_checks
+}
+
pkg_nofetch() {
echo
elog "Please download ${PN}-current.tar.gz from"
@@ -66,6 +77,7 @@ get_fcomp() {
}
pkg_setup() {
+ pre_build_checks
fortran-2_pkg_setup
get_fcomp
# currently amd64 is only supported with gfortran
diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml
index 7c7fbea32..7f7e33d86 100644
--- a/sci-chemistry/gamess/metadata.xml
+++ b/sci-chemistry/gamess/metadata.xml
@@ -11,7 +11,7 @@
</maintainer>
<use>
<flag name="msucc">Build Michigan State University CCT3 and CCSD3A methods.
- This will increase build time and memory requirements by multiple times</flag>
+ This will increase build time and memory requirements by ~10 times</flag>
<flag name="neo">Enable NEO for nuclear basis support</flag>
<flag name="pax_kernel">Make this package work on PAX kernels</flag>
<flag name="qmmm-tinker">Enable tinker qmmm code</flag>
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2018-10-27 23:49 Andrew Savchenko
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Savchenko @ 2018-10-27 23:49 UTC (permalink / raw
To: gentoo-commits
commit: 757220cb559ce9a264be428b525af9ca50f47feb
Author: Andrew Savchenko <bircoph <AT> gentoo <DOT> org>
AuthorDate: Sat Oct 27 23:48:10 2018 +0000
Commit: Andrew Savchenko <bircoph <AT> gentoo <DOT> org>
CommitDate: Sat Oct 27 23:48:10 2018 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=757220cb
sci-chemistry/gamess: fix openmp support detection
tc-has-openmp checks C compiler for openmp support. While in most
cases Fortran compiler with have this support as well if C one
has, we need to check Fortran compiler explicitely to be absolutely
sure. fortran-2 eclass has FORTRAN_NEED_OPENMP variable for such
check to be performed.
Signed-off-by: Andrew Savchenko <bircoph <AT> gentoo.org>
Package-Manager: Portage-2.3.51, Repoman-2.3.11
sci-chemistry/gamess/gamess-20180930.3.ebuild | 5 +----
1 file changed, 1 insertion(+), 4 deletions(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild
index fe96a626b..44e7fa323 100644
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3.ebuild
@@ -78,6 +78,7 @@ get_fcomp() {
pkg_setup() {
pre_build_checks
+ use openmp && FORTRAN_NEED_OPENMP=1
fortran-2_pkg_setup
get_fcomp
# currently amd64 is only supported with gfortran
@@ -106,10 +107,6 @@ pkg_setup() {
ewarn "because deafult one will not work"
ewarn ""
fi
-
- if use openmp; then
- tc-has-openmp || die "Please use an openmp capable compiler like gcc[openmp]"
- fi
}
src_unpack() {
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2021-01-20 9:06 Andrew Ammerlaan
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Ammerlaan @ 2021-01-20 9:06 UTC (permalink / raw
To: gentoo-commits
commit: 8b7dd41e2554751e29e2974f03b33c93fc9058ae
Author: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Wed Jan 20 08:55:44 2021 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Wed Jan 20 08:55:44 2021 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=8b7dd41e
sci-chemistry/gamess: update homepage
Package-Manager: Portage-3.0.13, Repoman-3.0.2
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> riseup.net>
sci-chemistry/gamess/gamess-20180930.3.ebuild | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild
index 44e7fa323..5cb4d091f 100644
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3.ebuild
@@ -1,4 +1,4 @@
-# Copyright 1999-2018 Gentoo Authors
+# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
EAPI=6
@@ -6,7 +6,7 @@ EAPI=6
inherit check-reqs fortran-2 flag-o-matic pax-utils toolchain-funcs
DESCRIPTION="A powerful quantum chemistry package"
-HOMEPAGE="http://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
+HOMEPAGE="https://www.msg.chem.iastate.edu/GAMESS/GAMESS.html"
SRC_URI="
${P}.tar.gz
qmmm-tinker? ( tinker.tar.gz )"
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2021-03-05 8:42 Andrew Ammerlaan
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Ammerlaan @ 2021-03-05 8:42 UTC (permalink / raw
To: gentoo-commits
commit: e8c8ed8988baacd1e93a7a6b1caa4e5e5b685e5d
Author: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Fri Mar 5 08:37:58 2021 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Fri Mar 5 08:37:58 2021 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=e8c8ed89
sci-chemistry/gamess: EAPI bump
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> riseup.net>
sci-chemistry/gamess/gamess-20180930.3.ebuild | 9 ++++-----
1 file changed, 4 insertions(+), 5 deletions(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild
index 5cb4d091f..070f5ee47 100644
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3.ebuild
@@ -1,7 +1,7 @@
# Copyright 1999-2021 Gentoo Authors
# Distributed under the terms of the GNU General Public License v2
-EAPI=6
+EAPI=7
inherit check-reqs fortran-2 flag-o-matic pax-utils toolchain-funcs
@@ -25,13 +25,12 @@ CDEPEND="
app-shells/tcsh
mpi? ( virtual/mpi )
virtual/blas"
-DEPEND="${CDEPEND}
- virtual/pkgconfig"
+DEPEND="${CDEPEND}"
+BDEPEND="virtual/pkgconfig"
RDEPEND="${CDEPEND}
net-misc/openssh"
-REQUIRED_USE="(
- openmp? ( !neo !vb2000 ) )"
+REQUIRED_USE="( openmp? ( !neo !vb2000 ) )"
S="${WORKDIR}/${PN}"
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2021-03-19 11:09 Andrew Ammerlaan
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Ammerlaan @ 2021-03-19 11:09 UTC (permalink / raw
To: gentoo-commits
commit: 57220766edc409d7ebfdba73935264ace556721a
Author: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
AuthorDate: Fri Mar 19 11:04:49 2021 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> riseup <DOT> net>
CommitDate: Fri Mar 19 11:04:49 2021 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=57220766
sci-chemistry/gamess: fix MisplacedVariable
Package-Manager: Portage-3.0.17, Repoman-3.0.2
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> riseup.net>
sci-chemistry/gamess/gamess-20180930.3.ebuild | 5 ++---
1 file changed, 2 insertions(+), 3 deletions(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3.ebuild
index 070f5ee47..77b60edca 100644
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3.ebuild
@@ -55,11 +55,10 @@ pkg_nofetch() {
elog "Please download ${PN}-current.tar.gz from"
elog "${GAMESS_DOWNLOAD}."
elog "Be sure to select the version ${GAMESS_VERSION} tarball!!"
- elog "Then move the tarball to"
- elog "${DISTDIR}/${P}.tar.gz"
+ elog "Then move the tarball into your DISTDIR folder"
if use qmmm-tinker ; then
elog "Also download http://www.msg.ameslab.gov/GAMESS/tinker.tar.gz"
- elog "and place tinker.tar.gz to ${DISTDIR}"
+ elog "and place tinker.tar.gz into your DISTDIR folder"
fi
echo
}
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2021-08-31 9:45 Andrew Ammerlaan
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Ammerlaan @ 2021-08-31 9:45 UTC (permalink / raw
To: gentoo-commits
commit: 8d3edb124d0f37c23c653a27aba748788a88d9ce
Author: Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
AuthorDate: Tue Aug 31 09:42:41 2021 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
CommitDate: Tue Aug 31 09:42:41 2021 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=8d3edb12
sci-chemistry/gamess: pax_kernel --> pax-kernel
since the flag has been renamed in ::gentoo as well
Package-Manager: Portage-3.0.22, Repoman-3.0.3
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> gentoo.org>
.../{gamess-20180930.3.ebuild => gamess-20180930.3-r1.ebuild} | 8 ++++----
sci-chemistry/gamess/metadata.xml | 2 +-
2 files changed, 5 insertions(+), 5 deletions(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3.ebuild b/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild
similarity index 98%
rename from sci-chemistry/gamess/gamess-20180930.3.ebuild
rename to sci-chemistry/gamess/gamess-20180930.3-r1.ebuild
index 77b60edca..17fe76f76 100644
--- a/sci-chemistry/gamess/gamess-20180930.3.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild
@@ -19,7 +19,7 @@ LICENSE="gamess"
# new version comes out the stable version will be useless since
# users can not get at the tarball any more.
KEYWORDS="~amd64 ~x86"
-IUSE="mpi msucc neo openmp pax_kernel qmmm-tinker vb2000"
+IUSE="mpi msucc neo openmp pax-kernel qmmm-tinker vb2000"
CDEPEND="
app-shells/tcsh
@@ -136,7 +136,7 @@ src_prepare() {
# for hardened-gcc let't turn off ssp, since it breakes
# a few routines
- if use pax_kernel && [[ ${FCOMP} == g77 ]]; then
+ if use pax-kernel && [[ ${FCOMP} == g77 ]]; then
FFLAGS="${FFLAGS} -fno-stack-protector-all"
fi
@@ -263,7 +263,7 @@ src_compile() {
# for hardened (PAX) users and ifc we need to turn
# MPROTECT off
- if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
+ if [[ ${FCOMP} == "ifort" ]] && use pax-kernel; then
pax-mark -PemRxS actvte.x
fi
@@ -281,7 +281,7 @@ src_compile() {
# for hardened (PAX) users and ifc we need to turn
# MPROTECT off
- if [[ ${FCOMP} == "ifort" ]] && use pax_kernel; then
+ if [[ ${FCOMP} == "ifort" ]] && use pax-kernel; then
pax-mark -PemRxS ${PN}.00.x
fi
}
diff --git a/sci-chemistry/gamess/metadata.xml b/sci-chemistry/gamess/metadata.xml
index 7f7e33d86..5d367dd16 100644
--- a/sci-chemistry/gamess/metadata.xml
+++ b/sci-chemistry/gamess/metadata.xml
@@ -13,7 +13,7 @@
<flag name="msucc">Build Michigan State University CCT3 and CCSD3A methods.
This will increase build time and memory requirements by ~10 times</flag>
<flag name="neo">Enable NEO for nuclear basis support</flag>
- <flag name="pax_kernel">Make this package work on PAX kernels</flag>
+ <flag name="pax-kernel">Make this package work on PAX kernels</flag>
<flag name="qmmm-tinker">Enable tinker qmmm code</flag>
<flag name="vb2000">Enable Valence Bond method using VB2000 code</flag>
</use>
^ permalink raw reply related [flat|nested] 8+ messages in thread
* [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/
@ 2023-02-10 13:55 Andrew Ammerlaan
0 siblings, 0 replies; 8+ messages in thread
From: Andrew Ammerlaan @ 2023-02-10 13:55 UTC (permalink / raw
To: gentoo-commits
commit: 6b16283cb4f7ff284bc82bda733ffff134af4b37
Author: Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
AuthorDate: Fri Feb 10 13:55:03 2023 +0000
Commit: Andrew Ammerlaan <andrewammerlaan <AT> gentoo <DOT> org>
CommitDate: Fri Feb 10 13:55:03 2023 +0000
URL: https://gitweb.gentoo.org/proj/sci.git/commit/?id=6b16283c
sci-chemistry/gamess: quote S
Signed-off-by: Andrew Ammerlaan <andrewammerlaan <AT> gentoo.org>
sci-chemistry/gamess/gamess-20180930.3-r1.ebuild | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild b/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild
index 17fe76f76..173e3513e 100644
--- a/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild
+++ b/sci-chemistry/gamess/gamess-20180930.3-r1.ebuild
@@ -272,7 +272,7 @@ src_compile() {
./compall || die "compall failed"
# build the ddi TCP/IP socket stuff
- cd ${S}/"ddi"
+ cd "${S}/ddi"
./compddi || die "compddi failed"
# finally, link it all together
^ permalink raw reply related [flat|nested] 8+ messages in thread
end of thread, other threads:[~2023-02-10 13:55 UTC | newest]
Thread overview: 8+ messages (download: mbox.gz follow: Atom feed
-- links below jump to the message on this page --
2018-10-27 23:49 [gentoo-commits] proj/sci:master commit in: sci-chemistry/gamess/ Andrew Savchenko
-- strict thread matches above, loose matches on Subject: below --
2023-02-10 13:55 Andrew Ammerlaan
2021-08-31 9:45 Andrew Ammerlaan
2021-03-19 11:09 Andrew Ammerlaan
2021-03-05 8:42 Andrew Ammerlaan
2021-01-20 9:06 Andrew Ammerlaan
2018-10-24 22:27 Andrew Savchenko
2016-11-29 8:48 Alexey Shvetsov
This is a public inbox, see mirroring instructions
for how to clone and mirror all data and code used for this inbox