{chem}[foss/2019a] PSI4 v1.3.1 w/ Python 3.7.2 #8362

boegel · 2019-05-21T17:24:57Z

(created using eb --new-pr)
~~#8355~~ (PCMSolver), ~~#8356~~ (CheMPS2), ~~#8361~~ (libxc w/ CMake)

boegel · 2019-05-21T19:52:26Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node3166.skitty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 2.7.5
See https://gist.github.com/a3528a367362cb981d7b8c68da9d03a0 for a full test report.

boegel · 2019-05-21T19:58:19Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node2071.delcatty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/54c87ef30094a215efc44b0a3d1afbc6 for a full test report.

boegel · 2019-05-21T20:43:33Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node2400.golett.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz, Python 2.7.5
See https://gist.github.com/38f5ab5329d831473c973efe3b29f7bb for a full test report.

vanzod · 2019-05-21T21:43:40Z

Test report by @vanzod
FAILED
Build succeeded for 1 out of 2 (1 easyconfigs in this PR)
cermis - Linux debian 9.9, Intel(R) Xeon(R) CPU X5670 @ 2.93GHz, Python 2.7.13
See https://gist.github.com/892af28f1415c2f656e2afba6fb3b526 for a full test report.

boegel · 2019-05-22T13:47:27Z

@vanzod looks like #8361 is missing, since PSI4 is not picking up the provided libxc but trying to build the (older) internal version (which fails because of https://gitlab.com/libxc/libxc/issues/93)

wpoely86 · 2019-05-22T14:38:10Z

Test report by @wpoely86
FAILED
Build succeeded for 5 out of 6 (1 easyconfigs in this PR)
nic400 - Linux centos linux 7.5.1804, Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz, Python 2.7.5
See https://gist.github.com/6893b885a0e909eee7733fed8f975ded for a full test report.

…+ add 'import psi4' sanity check command

boegel · 2019-05-28T10:19:13Z

@wpoely86 Actual error is missing from log in test report, any ideas what went wrong?

wpoely86 · 2019-05-28T10:24:07Z

libxc.a(gga_c_am05.c.o):gga_c_am05.c:function xc_gga_c_am05_func: error: undefined reference to 'log'

A missing -lm it seems.

wpoely86 · 2019-05-28T10:26:12Z

a no, it's an old libxc, will reinstall

boegel · 2019-05-28T11:29:58Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node3121.skitty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 2.7.5
See https://gist.github.com/98fdad08b4d352720c16f6b55a2e7fb8 for a full test report.

boegel · 2019-05-28T11:38:27Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node2022.delcatty.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2670 0 @ 2.60GHz, Python 2.7.5
See https://gist.github.com/a0bf77dfb94c1ab6e299c18c42a297aa for a full test report.

wpoely86 · 2019-05-28T11:48:07Z

Test report by @wpoely86
SUCCESS
Build succeeded for 7 out of 7 (1 easyconfigs in this PR)
nic166 - Linux centos linux 7.5.1804, Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz, Python 2.7.5
See https://gist.github.com/190da9e5c32c07f7bf32a2b8cb688ee7 for a full test report.

easybuild/easyconfigs/p/PSI4/PSI4-1.3.1_fix_cmake_release.patch

boegel · 2019-05-28T12:12:03Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node2499.golett.os - Linux centos linux 7.6.1810, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz, Python 2.7.5
See https://gist.github.com/df3643657f0f8cc4c8f4a73b20b40fdb for a full test report.

akesandgren · 2019-06-05T08:08:00Z

Test report by @akesandgren
FAILED
Build succeeded for 2 out of 3 (1 easyconfigs in this PR)
b-an03.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/a5de030d762d95fed6d8485dc734a8cd for a full test report.

The error is:
Traceback (most recent call last):
File "setup.py", line 3, in
import setuptools
ImportError: No module named 'setuptools'
external/upstream/qcelemental/CMakeFiles/qcelemental_external.dir/build.make:114: recipe for target 'external/upstream/qcelemental/qcelemental_external-prefix/src/qcelemental_external-stamp/qcelemental_external-build' failed

wpoely86 · 2019-06-05T08:15:34Z

@akesandgren did you use #8361 ?

akesandgren · 2019-06-05T08:16:14Z

Yes I did

boegel · 2019-06-05T08:20:14Z

@akesandgren That's positively weird...

Your Python 3.7.2 installation is complete, right? It does have setuptools installed?

Do you have another python3 on this system that it's picking up on?

akesandgren · 2019-06-05T09:30:02Z

It should have...
the module says that setuptools-40.8.0 is included

And yes, the system have a python3, don't know which one is getting picked up.

vanzod · 2019-06-17T16:16:05Z

Test report by @vanzod
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
cermis - Linux debian 9.9, Intel(R) Xeon(R) CPU X5670 @ 2.93GHz, Python 2.7.13
See https://gist.github.com/4564558f6394b85e9309d620672b6f02 for a full test report.

boegel · 2019-09-28T17:55:06Z

(re-triggering Travis checks)

akesandgren · 2019-10-04T10:35:30Z

Test report by @akesandgren
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
b-cn0823.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/dc83edb9c0f9a91962bddf2108983d45 for a full test report.

akesandgren · 2019-10-04T12:32:14Z

Test report by @akesandgren
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
b-cn0823.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/da41c1cfdd6f55d05025d3d057f64a27 for a full test report.

akesandgren · 2019-10-04T12:43:54Z

Test report by @akesandgren
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
b-cn0823.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/43b2f04a3e588cad3d66f233d885676d for a full test report.

akesandgren · 2019-10-04T12:49:52Z

Test report by @akesandgren
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in this PR)
b-cn0823.hpc2n.umu.se - Linux ubuntu 16.04, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/5254fb3a5e4c91a7c05e76c68d2335b5 for a full test report.

akesandgren · 2019-10-04T13:36:03Z

The actual problem could be this:

cd /scratch/eb-ake/PSI4/1.3.1/foss-2019a-Python-3.7.2/obj/external/upstream/qcelemental/q
celemental_external-prefix/src/qcelemental_external && /usr/bin/python3.5 setup.py build
Traceback (most recent call last):
  File "setup.py", line 3, in <module>
    import setuptools
ImportError: No module named 'setuptools'
external/upstream/qcelemental/CMakeFiles/qcelemental_external.dir/build.make:114: recipe for target 'external/upstream/qcelemental/qcelemental_external-prefix/src/qcelemental_external-stamp/qcelemental_external-build' failed
make[2]: *** [external/upstream/qcelemental/qcelemental_external-prefix/src/qcelemental_external-stamp/qcelemental_external-build] Error 1
make[2]: Leaving directory '/scratch/eb-ake/PSI4/1.3.1/foss-2019a-Python-3.7.2/obj'
CMakeFiles/Makefile2:1561: recipe for target 'external/upstream/qcelemental/CMakeFiles/qcelemental_external.dir/all' failed
make[1]: *** [external/upstream/qcelemental/CMakeFiles/qcelemental_external.dir/all] Error 2

Note that it uses the OS installed python3.5

terjekv · 2020-09-16T07:29:10Z

Test report by @terjekv
SUCCESS
Build succeeded for 7 out of 7 (1 easyconfigs in this PR)
ninhursaga.uio.no - Linux RHEL 8.2, x86_64, Intel(R) Xeon(R) Silver 4216 CPU @ 2.10GHz (cascadelake), Python 3.6.8
See https://gist.github.com/6e6bb5ded75fdfa3bbe0b995e0074f0f for a full test report.

…asyconfigs into 20190521192448_new_pr_PSI4131

boegel · 2020-09-16T07:46:23Z

@akesandgren Can you retry this with current develop? I hope your changes in easybuilders/easybuild-easyblocks#2141 fix the problem with the wrong Python being used?

boegel · 2020-09-16T07:46:28Z

@boegelbot please test @ generoso

akesandgren · 2020-09-16T08:26:48Z

Test report by @akesandgren
SUCCESS
Build succeeded for 5 out of 5 (1 easyconfigs in this PR)
b-an03.hpc2n.umu.se - Linux ubuntu 16.04, x86_64, Intel(R) Xeon(R) CPU E5-2690 v4 @ 2.60GHz, Python 2.7.12
See https://gist.github.com/92ef7b4bc79d1a2e8cf2aa51e54dc1a5 for a full test report.

akesandgren · 2020-09-16T08:27:42Z

@boegel Seems to work now!

boegel · 2020-09-16T08:51:19Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node3159.skitty.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6140 CPU @ 2.30GHz, Python 3.6.8
See https://gist.github.com/73f8920fbf45e560fd93f26b0db3cdb4 for a full test report.

boegel · 2020-09-16T09:05:01Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node3407.kirlia.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz (cascadelake), Python 2.7.5
See https://gist.github.com/bafedbe7ed813b4b2e4bd6c007b7d683 for a full test report.

boegelbot · 2020-09-16T09:34:57Z

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
generoso - Linux centos linux 8.2.2004, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/92dc3abbee32b9044d9b060d297d2443 for a full test report.

akesandgren

LGTM

boegel · 2020-09-16T10:44:03Z

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in this PR)
node2492.golett.os - Linux centos linux 7.8.2003, x86_64, Intel(R) Xeon(R) CPU E5-2680 v3 @ 2.50GHz (haswell), Python 2.7.5
See https://gist.github.com/84b77ad6f00720a2d047414e3e2ed55e for a full test report.

boegel · 2020-09-16T11:00:48Z

Going in, thanks @boegel!

boegel · 2020-09-16T11:16:25Z

Oops, didn't mean to merge this myself, but @akesandgren was having trouble with --merge-pr and I was trying to help out. I guess I did.

terjekv · 2020-09-16T12:41:28Z

Test report by @terjekv
FAILED
Build succeeded for 62 out of 64 (1 easyconfigs in this PR)
arm1 - Linux ubuntu 18.04, AArch64, UNKNOWN (aarch64), Python 3.6.9
See https://gist.github.com/7a43fc20b06e8ce566514ef238c78460 for a full test report.

adding easyconfigs: PSI4-1.3.1-foss-2019a-Python-3.7.2.eb

b25b3fc

boegel added the update label May 21, 2019

boegel added this to the 3.x milestone May 21, 2019

add missing patch file for PSI4 1.3.1

d84a095

boegel requested a review from vanzod May 21, 2019 19:57

easybuilders deleted a comment from boegelbot May 22, 2019

add missing 'Pint' and 'pydantic' extensiosn to PSI 1.3.1 easyconfig …

f8c5293

…+ add 'import psi4' sanity check command

add checksums for extensions in PSI4 1.3.1 easyconfig

fe24ff7

boegel mentioned this pull request May 28, 2019

add sanity check command to PSI4 1.2.1 easyconfigs to ensure that 'import psi4' works #8393

Merged

wpoely86 reviewed May 28, 2019

View reviewed changes

easybuild/easyconfigs/p/PSI4/PSI4-1.3.1_fix_cmake_release.patch Show resolved Hide resolved

add comment to patch for PSI4 1.3.1

d6987c1

boegel closed this Sep 28, 2019

boegel reopened this Sep 28, 2019

boegel modified the milestones: 3.x, 4.x Oct 4, 2019

Merge branch 'develop' into 20190521192448_new_pr_PSI4131

afb5979

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

4ebd050

…asyconfigs into 20190521192448_new_pr_PSI4131

boegel removed the request for review from vanzod September 16, 2020 08:45

akesandgren approved these changes Sep 16, 2020

View reviewed changes

boegel merged commit c994da2 into easybuilders:develop Sep 16, 2020

boegel deleted the 20190521192448_new_pr_PSI4131 branch September 16, 2020 11:15

boegel modified the milestones: 4.x, next release (4.3.1) Sep 16, 2020

{chem}[foss/2019a] PSI4 v1.3.1 w/ Python 3.7.2 #8362

{chem}[foss/2019a] PSI4 v1.3.1 w/ Python 3.7.2 #8362

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boegel commented May 21, 2019 • edited by vanzod

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edited