Adding CP2K v.2.4.0 and CP2K with i-pi #993

tloizou · 2014-08-06T09:27:14Z

Contributing CP2K v.2.4.0
A minor modification has been made in fix_compile_date_lastcvs.patch
Contributing also CP2K v.2.4.0 with support of i-pi python code (https://github.com/i-pi/i-pi)

hpcugentbot · 2014-08-06T09:27:16Z

Automatic reply from Jenkins: Can I test this?

wpoely86 · 2014-08-06T15:17:32Z

easybuild/easyconfigs/c/CP2K/cp2k-2.4.0_ipi.patch

@@ -0,0 +1,509 @@
+diff -rupN cp2k-2.4.0_ref/makefiles/Makefile cp2k-2.4.0/makefiles/Makefile


Add a comment what this patch does?

wpoely86 · 2014-08-06T15:18:16Z

ok to test

tloizou · 2014-08-07T11:38:04Z

Configs have been modified as per your suggestions

boegel · 2014-08-07T11:55:26Z

Jenkins: ok to test

boegel · 2015-09-14T11:12:24Z

Jenkins: test this please

boegel · 2015-09-14T11:12:30Z

@wpoely86: please review

hpcugentbot · 2015-09-14T11:28:38Z

Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4312/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

wpoely86 · 2015-09-14T15:28:59Z

easybuild/easyconfigs/c/CP2K/CP2K-2.4.0-goolf-1.4.10-ipi.eb

+    'cp2k-2.4.0_ipi.patch',
+    'fix_compile_date_lastcvs.patch',
+    'do_regtest_nocompile.patch'
+    ]


remove spaces

wpoely86 · 2015-09-14T15:30:51Z

2 tiny remarks, else good to go.

hpcugentbot · 2015-09-16T12:28:32Z

Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4333/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

hpcugentbot · 2015-09-16T12:29:51Z

Easyconfigs unit test suite FAILed.

See https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4334/console for more details.

Please fix the reported issues by pushing additional commits to the branch corresponding with this pull request; contact @boegel if you're not sure what to do.

hpcugentbot · 2015-09-16T13:18:24Z

Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4336/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

wpoely86 · 2015-09-21T18:48:10Z

easybuild/easyconfigs/c/CP2K/CP2K-2.4.0-goolf-1.4.10-ipi.eb

+sources = [SOURCELOWER_TAR_BZ2]
+
+patches = [
+    'CP2K-2.4.0_ipi.patch',


preferably, use %(version)s here (Same below)

+1, please use %(version)s

wpoely86 · 2015-09-21T18:49:28Z

lgtm

boegel · 2015-09-21T21:32:58Z

easybuild/easyconfigs/c/CP2K/CP2K-2.4.0_ipi.patch

@@ -0,0 +1,510 @@
+#This patch makes CP2K source code compatible with i-pi


where does this come from? who created it?

@boegel: This is a patch the i-pi developers created. It can be found here:
https://github.com/i-pi/i-pi/tree/master/patches

In the documentation it is explained that i-PI is distributed with patch files. When
applied to a clean distribution, these will adjust the source code to make it compatible
with i-PI. So, maybe I should modify the patch file and add a link from where I got the patch.

thanks for clarifying this in the patch @tloizou!

hpcugentbot · 2015-09-22T12:20:54Z

Easyconfigs unit test suite FAILed.

See https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4387/console for more details.

Please fix the reported issues by pushing additional commits to the branch corresponding with this pull request; contact @boegel if you're not sure what to do.

hpcugentbot · 2015-09-22T12:49:00Z

Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4389/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

boegel · 2015-09-23T07:24:38Z

easybuild/easyconfigs/c/CP2K/CP2K-2.4.0-goolf-1.4.10-ipi.eb

+# about 100 tests fail
+ignore_regtest_fails=True
+
+


@tloizou: missing moduleclass line

hpcugentbot · 2015-09-23T08:03:49Z

Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/4426/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

boegel · 2016-03-11T18:25:21Z

Jenkins: test this please

hpcugentbot · 2016-03-11T18:57:03Z

Easyconfigs unit test suite PASSed (see https://jenkins1.ugent.be/job/easybuild-easyconfigs-pr-builder/7054/console for more details).

This pull request is now ready for review/testing.

Please try and find someone who can tackle this; contact @boegel if you're not sure what to do.

boegel · 2016-03-12T04:42:58Z

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in this PR)
node2098.delcatty.os - Linux SL 6.7, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.6.6
See https://gist.github.com/d07fb3e6e6f5849d6f3c for a full test report.

boegel · 2016-03-12T13:58:12Z

OK, going in (finally!).

Thanks @tloizou!

Adding CP2K v.2.4.0 and CP2K with i-pi

Adding CP2K v.2.4.0 and CP2K with i-pi

8d87638

wpoely86 reviewed Aug 6, 2014
View reviewed changes

Adding modified configs and patch file

d5d78c5

wpoely86 reviewed Sep 14, 2015
View reviewed changes

tloizou added 2 commits September 16, 2015 15:14

Adding modified configs

1d979ba

last changes

3e1f894

Adding accidentally deleted patch

e61aac2

boegel modified the milestones: v2.4.0, merge sprint 2.0 Sep 16, 2015

wpoely86 reviewed Sep 21, 2015
View reviewed changes

boegel reviewed Sep 21, 2015
View reviewed changes

adding back original patch file

1c99c6b

boegel reviewed Sep 23, 2015
View reviewed changes

Adding moduleclass

ea7c25c

boegel modified the milestones: merge sprint 2.0, v2.4.0, v2.5.0 Nov 9, 2015

boegel modified the milestones: v2.5.0, v2.6.0 Dec 14, 2015

boegel modified the milestones: v2.6.0, v2.7.0 Jan 23, 2016

boegel modified the milestones: v2.8.0, v2.7.0 Mar 11, 2016

boegel added a commit that referenced this pull request Mar 12, 2016

Merge pull request #993 from tloizou/contrib_CP2K

6af4a65

Adding CP2K v.2.4.0 and CP2K with i-pi

boegel merged commit 6af4a65 into easybuilders:develop Mar 12, 2016

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Adding CP2K v.2.4.0 and CP2K with i-pi #993

Adding CP2K v.2.4.0 and CP2K with i-pi #993

tloizou commented Aug 6, 2014

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wpoely86 Aug 6, 2014

tloizou Aug 7, 2014

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boegel commented Mar 12, 2016

boegel commented Mar 12, 2016

		@@ -0,0 +1,509 @@
		diff -rupN cp2k-2.4.0_ref/makefiles/Makefile cp2k-2.4.0/makefiles/Makefile

		@@ -0,0 +1,510 @@
		#This patch makes CP2K source code compatible with i-pi

Adding CP2K v.2.4.0 and CP2K with i-pi #993

Adding CP2K v.2.4.0 and CP2K with i-pi #993

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