Comments (10)
stefdoerr
commented on August 17, 2024
@mj-harvey @j3mdamas libs have disappeared again. Something in the conda release?
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mj-harvey
commented on August 17, 2024
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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giadefa
commented on August 17, 2024
.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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mj-harvey
commented on August 17, 2024
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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giadefa
commented on August 17, 2024
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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mj-harvey
commented on August 17, 2024
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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noeliaferruz
commented on August 17, 2024
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
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mj-harvey
commented on August 17, 2024
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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noeliaferruz
commented on August 17, 2024
Ok, thanks a lot
One question, is this lack of permission something to fix from my end or your end?
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noeliaferruz
commented on August 17, 2024
It was finally fixed from here, not sure what happened with the two new modules, apologies for the incoveniences.
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