Comments (10)
@mj-harvey @j3mdamas libs have disappeared again. Something in the conda release?
from htmd.
I don't understand how that could have been released. The tests should have
failed.
'll look into it
On 31 May 2016 at 17:03, Stefan [email protected] wrote:
@mj-harvey https://github.com/mj-harvey @j3mdamas
https://github.com/j3mdamas libs have disappeared again. Something in
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.travis_conda_upload.sh is different between multiscalelan and acellera
On 31 May 2016 at 18:53, M J Harvey [email protected] wrote:
I don't understand how that could have been released. The tests should have
failed.
'll look into itOn 31 May 2016 at 17:03, Stefan [email protected] wrote:
@mj-harvey https://github.com/mj-harvey @j3mdamas
https://github.com/j3mdamas libs have disappeared again. Something in
the conda release?—
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giadefa ellera/htmd is a long way behind multiscalelab/htmd at this point.
On 31 May 2016 at 17:59, giadefa [email protected] wrote:
.travis_conda_upload.sh is different between multiscalelan and acellera
On 31 May 2016 at 18:53, M J Harvey [email protected] wrote:
I don't understand how that could have been released. The tests should
have
failed.
'll look into itOn 31 May 2016 at 17:03, Stefan [email protected] wrote:
@mj-harvey https://github.com/mj-harvey @j3mdamas
https://github.com/j3mdamas libs have disappeared again. Something
in
the conda release?—
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from htmd.
not really. We only tag via acellera now.
On 31 May 2016 at 19:02, M J Harvey [email protected] wrote:
giadefa ellera/htmd is a long way behind multiscalelab/htmd at this point.
On 31 May 2016 at 17:59, giadefa [email protected] wrote:
.travis_conda_upload.sh is different between multiscalelan and acellera
On 31 May 2016 at 18:53, M J Harvey [email protected] wrote:
I don't understand how that could have been released. The tests should
have
failed.
'll look into itOn 31 May 2016 at 17:03, Stefan [email protected] wrote:
@mj-harvey https://github.com/mj-harvey @j3mdamas
https://github.com/j3mdamas libs have disappeared again. Something
in
the conda release?—
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from htmd.
The libraries are all ther and working in 1.0.26. The release couldn't have
happened otherwise. Noelia, what's the output of
from htmd import *
print( htmd.home() )
Is it what you expect?
if you then do a find under that directory for "libxtc.so" is it found?
what's the output of "file /path/to/libxtc.so" ?
On 31 May 2016 at 18:06, giadefa [email protected] wrote:
not really. We only tag via acellera now.
On 31 May 2016 at 19:02, M J Harvey [email protected] wrote:
giadefa ellera/htmd is a long way behind multiscalelab/htmd at this
point.On 31 May 2016 at 17:59, giadefa [email protected] wrote:
.travis_conda_upload.sh is different between multiscalelan and acellera
On 31 May 2016 at 18:53, M J Harvey [email protected] wrote:
I don't understand how that could have been released. The tests
should
have
failed.
'll look into itOn 31 May 2016 at 17:03, Stefan [email protected] wrote:
@mj-harvey https://github.com/mj-harvey @j3mdamas
https://github.com/j3mdamas libs have disappeared again.
Something
in
the conda release?—
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from htmd.
The output is:
from htmd import *
print(htmd.home())
Please cite. HTMD: High-Throughput Molecular Dynamics for Molecular Discovery, J. Chem. Theory Comput., 2016, 12 (4), pp 1845-1852. http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00049
You are on the latest HTMD version (1.0.26).
/path/to/acellera/current/python/lib/python3.5/site-packages/htmd
It is not what I was expecting, but that's another issue I have to look at. Since Friday we now have two modules, acellera/test, and acellera/current. And we have permissions to update them. But it seems they're still interconverted, whenever I update test, current is also updated, and jupyter seems to open htmd from current...I'll ask here.
However I don't have reading permissions in that folder to do the file command, let me ask:
ferrun@cclnx928-> find /path/to/acellera/current/python/lib/python3.5/site-packages/htmd -name "libxtc.so"
find: `/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/builder/charmmfiles': Permission denied
find: `/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/clustering': Permission denied
find: `/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/lib': Permission denied
find: `/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/parameterize': Permission denied
from htmd.
Ok -- it's the lack of file permissions that is causing the problem.
On 31 May 2016 at 18:53, Noelia Ferruz [email protected] wrote:
The output is:
from htmd import *
print(htmd.home())Please cite. HTMD: High-Throughput Molecular Dynamics for Molecular Discovery, J. Chem. Theory Comput., 2016, 12 (4), pp 1845-1852. http://pubs.acs.org/doi/abs/10.1021/acs.jctc.6b00049
You are on the latest HTMD version (1.0.26).
/path/to/acellera/current/python/lib/python3.5/site-packages/htmdIt is not what I was expecting, but that's another issue I have to look
at. Since Friday we now have two modules, acellera/test, and
acellera/current. And we have permissions to update them. But it seems
they're still interconverted, whenever I update test, current is also
updated, and jupyter seems to open htmd from current...I'll ask here.However I don't have reading permissions in that folder to do the file
command, let me ask:ferrun@cclnx928-> find /path/to/acellera/current/python/lib/python3.5/site-packages/htmd -name "libxtc.so"
find:/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/builder/charmmfiles': Permission denied find:
/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/clustering': Permission denied
find:/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/lib': Permission denied find:
/path/to/acellera/current/python/lib/python3.5/site-packages/htmd/parameterize': Permission denied—
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from htmd.
Ok, thanks a lot
One question, is this lack of permission something to fix from my end or your end?
from htmd.
It was finally fixed from here, not sure what happened with the two new modules, apologies for the incoveniences.
from htmd.
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