HITS-MBM / conan

Analysis of contacts in molecular dynamics trajectories
https://hits-mbm.github.io/conan/
GNU General Public License v3.0
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test.py fails #5

Open Mattyboi123 opened 3 years ago

Mattyboi123 commented 3 years ago

Hello, I have just installed conan on a linux-breathing machine and ran the test.py script from the terminal. It found gromacs, mencoder and gnuplot OK (after I installed them) but seems not to find any of the .dat files (although they are present) subsequently it fails to pass the test and suggests that conan will not run at all.

Here is the complete (long) output

Welcome to the CONAN test script. Fingers crossed! Checking for gmx_2019...FOUND Checking for mencoder...FOUND Checking for gnuplot...FOUND This file doesn't exist at all: aggregate/local_interactions.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/local_interactions.dat, file_b: aggregate/local_interactions.dat, errors:-1 This file doesn't exist at all: aggregate/time_mdmat_rmsd.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/time_mdmat_rmsd.dat, file_b: aggregate/time_mdmat_rmsd.dat, errors:-1 This file doesn't exist at all: aggregate/timeline.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/timeline.dat, file_b: aggregate/timeline.dat, errors:-1 This file doesn't exist at all: aggregate/native_contacts.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/native_contacts.dat, file_b: aggregate/native_contacts.dat, errors:-1 This file doesn't exist at all: aggregate/mdmat_average_rmsf.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/mdmat_average_rmsf.dat, file_b: aggregate/mdmat_average_rmsf.dat, errors:-1 This file doesn't exist at all: matrices/00010.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00010.dat, file_b: matrices/00010.dat, errors:-1 This file doesn't exist at all: matrices/00008.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00008.dat, file_b: matrices/00008.dat, errors:-1 This file doesn't exist at all: matrices/00000.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00000.dat, file_b: matrices/00000.dat, errors:-1 This file doesn't exist at all: matrices/00006.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00006.dat, file_b: matrices/00006.dat, errors:-1 This file doesn't exist at all: matrices/00005.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00005.dat, file_b: matrices/00005.dat, errors:-1 This file doesn't exist at all: matrices/00002.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00002.dat, file_b: matrices/00002.dat, errors:-1 This file doesn't exist at all: matrices/00001.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00001.dat, file_b: matrices/00001.dat, errors:-1 This file doesn't exist at all: matrices/00009.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00009.dat, file_b: matrices/00009.dat, errors:-1 This file doesn't exist at all: matrices/00003.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00003.dat, file_b: matrices/00003.dat, errors:-1 This file doesn't exist at all: matrices/00007.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00007.dat, file_b: matrices/00007.dat, errors:-1 This file doesn't exist at all: matrices/00004.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00004.dat, file_b: matrices/00004.dat, errors:-1 Test 1: I/O, Result: FAILED Removing files from old tests... This file doesn't exist at all: aggregate/pearson_data_obs_1.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/pearson_data_obs_1.dat, file_b: aggregate/pearson_data_obs_1.dat, errors:-1 This file doesn't exist at all: aggregate/pearson_map_density.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/pearson_map_density.dat, file_b: aggregate/pearson_map_density.dat, errors:-1 This file doesn't exist at all: aggregate/pearson_data.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/pearson_data.dat, file_b: aggregate/pearson_data.dat, errors:-1 Test 2: Correlation analysis... FAILED This file doesn't exist at all: cluster_trj/rmsd_interframe.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/rmsd_interframe.dat, file_b: cluster_trj/rmsd_interframe.dat, errors:-1 This file doesn't exist at all: cluster_trj/2/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/2/assignment.dat, file_b: cluster_trj/2/assignment.dat, errors:-1 This file doesn't exist at all: cluster_trj/2/cluster1/lifetime.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/2/cluster1/lifetime.dat, file_b: cluster_trj/2/cluster1/lifetime.dat, errors:-1 This file doesn't exist at all: cluster_trj/2/cluster1/average_map.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/2/cluster1/average_map.dat, file_b: cluster_trj/2/cluster1/average_map.dat, errors:-1 This file doesn't exist at all: cluster_trj/2/cluster0/lifetime.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/2/cluster0/lifetime.dat, file_b: cluster_trj/2/cluster0/lifetime.dat, errors:-1 This file doesn't exist at all: cluster_trj/2/cluster0/average_map.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/2/cluster0/average_map.dat, file_b: cluster_trj/2/cluster0/average_map.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/assignment.dat, file_b: cluster_trj/3/assignment.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/cluster1/lifetime.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/cluster1/lifetime.dat, file_b: cluster_trj/3/cluster1/lifetime.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/cluster1/average_map.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/cluster1/average_map.dat, file_b: cluster_trj/3/cluster1/average_map.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/cluster0/lifetime.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/cluster0/lifetime.dat, file_b: cluster_trj/3/cluster0/lifetime.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/cluster0/average_map.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/cluster0/average_map.dat, file_b: cluster_trj/3/cluster0/average_map.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/cluster2/lifetime.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/cluster2/lifetime.dat, file_b: cluster_trj/3/cluster2/lifetime.dat, errors:-1 This file doesn't exist at all: cluster_trj/3/cluster2/average_map.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/3/cluster2/average_map.dat, file_b: cluster_trj/3/cluster2/average_map.dat, errors:-1 This file doesn't exist at all: cluster_trj/1/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/1/assignment.dat, file_b: cluster_trj/1/assignment.dat, errors:-1 This file doesn't exist at all: cluster_trj/1/cluster0/lifetime.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/1/cluster0/lifetime.dat, file_b: cluster_trj/1/cluster0/lifetime.dat, errors:-1 This file doesn't exist at all: cluster_trj/1/cluster0/average_map.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_trj/1/cluster0/average_map.dat, file_b: cluster_trj/1/cluster0/average_map.dat, errors:-1 Test 3: Framewise cluster analysis.... FAILED This file doesn't exist at all: cluster_res/lifetime/2/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_res/lifetime/2/assignment.dat, file_b: cluster_res/lifetime/2/assignment.dat, errors:-1 This file doesn't exist at all: cluster_res/lifetime/3/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_res/lifetime/3/assignment.dat, file_b: cluster_res/lifetime/3/assignment.dat, errors:-1 This file doesn't exist at all: cluster_res/lifetime/1/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_res/lifetime/1/assignment.dat, file_b: cluster_res/lifetime/1/assignment.dat, errors:-1 This file doesn't exist at all: cluster_res/distance/2/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_res/distance/2/assignment.dat, file_b: cluster_res/distance/2/assignment.dat, errors:-1 This file doesn't exist at all: cluster_res/distance/3/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_res/distance/3/assignment.dat, file_b: cluster_res/distance/3/assignment.dat, errors:-1 This file doesn't exist at all: cluster_res/distance/1/assignment.dat. This probably means that CONAN could not run at all. file_a: correct_output/cluster_res/distance/1/assignment.dat, file_b: cluster_res/distance/1/assignment.dat, errors:-1 Test 4: Residue-wise cluster analysis.... FAILED This file doesn't exist at all: blocking/block_out.txt. This probably means that CONAN could not run at all. file_a: correct_output/blocking/block_out.txt, file_b: blocking/block_out.txt, errors:-1 Test 5: Blocking analysis.... FAILED This file doesn't exist at all: pca/pc.9.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.9.dat, file_b: pca/pc.9.dat, errors:-1 This file doesn't exist at all: pca/pc.10.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.10.dat, file_b: pca/pc.10.dat, errors:-1 This file doesn't exist at all: pca/pca_output.txt. This probably means that CONAN could not run at all. file_a: correct_output/pca/pca_output.txt, file_b: pca/pca_output.txt, errors:-1 This file doesn't exist at all: pca/pc.5.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.5.dat, file_b: pca/pc.5.dat, errors:-1 This file doesn't exist at all: pca/pc.3.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.3.dat, file_b: pca/pc.3.dat, errors:-1 This file doesn't exist at all: pca/pca_projections.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pca_projections.dat, file_b: pca/pca_projections.dat, errors:-1 This file doesn't exist at all: pca/pc.6.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.6.dat, file_b: pca/pc.6.dat, errors:-1 This file doesn't exist at all: pca/pc.8.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.8.dat, file_b: pca/pc.8.dat, errors:-1 This file doesn't exist at all: pca/pc.4.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.4.dat, file_b: pca/pc.4.dat, errors:-1 This file doesn't exist at all: pca/pc.2.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.2.dat, file_b: pca/pc.2.dat, errors:-1 This file doesn't exist at all: pca/pc.1.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.1.dat, file_b: pca/pc.1.dat, errors:-1 This file doesn't exist at all: pca/pc.7.dat. This probably means that CONAN could not run at all. file_a: correct_output/pca/pc.7.dat, file_b: pca/pc.7.dat, errors:-1 Test 6: Principal component analysis.... FAILED This file doesn't exist at all: matrices/00005_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00005_dr.prev.dat, file_b: matrices/00005_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00002_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00002_dr.prev.dat, file_b: matrices/00002_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00006_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00006_dr.prev.dat, file_b: matrices/00006_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00010.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00010.dat, file_b: matrices/00010.dat, errors:-1 This file doesn't exist at all: matrices/00001_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00001_dr.init.dat, file_b: matrices/00001_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00001_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00001_dr.prev.dat, file_b: matrices/00001_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00005_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00005_dr.init.dat, file_b: matrices/00005_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00010_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00010_dr.prev.dat, file_b: matrices/00010_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00004_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00004_dr.prev.dat, file_b: matrices/00004_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00004_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00004_dr.init.dat, file_b: matrices/00004_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00008.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00008.dat, file_b: matrices/00008.dat, errors:-1 This file doesn't exist at all: matrices/00009_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00009_dr.prev.dat, file_b: matrices/00009_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00010_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00010_dr.init.dat, file_b: matrices/00010_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00000.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00000.dat, file_b: matrices/00000.dat, errors:-1 This file doesn't exist at all: matrices/00007_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00007_dr.init.dat, file_b: matrices/00007_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00003_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00003_dr.prev.dat, file_b: matrices/00003_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00006.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00006.dat, file_b: matrices/00006.dat, errors:-1 This file doesn't exist at all: matrices/00005.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00005.dat, file_b: matrices/00005.dat, errors:-1 This file doesn't exist at all: matrices/00007_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00007_dr.prev.dat, file_b: matrices/00007_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00002.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00002.dat, file_b: matrices/00002.dat, errors:-1 This file doesn't exist at all: matrices/00001.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00001.dat, file_b: matrices/00001.dat, errors:-1 This file doesn't exist at all: matrices/00009_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00009_dr.init.dat, file_b: matrices/00009_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00006_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00006_dr.init.dat, file_b: matrices/00006_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00008_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00008_dr.init.dat, file_b: matrices/00008_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00008_dr.prev.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00008_dr.prev.dat, file_b: matrices/00008_dr.prev.dat, errors:-1 This file doesn't exist at all: matrices/00009.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00009.dat, file_b: matrices/00009.dat, errors:-1 This file doesn't exist at all: matrices/00003.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00003.dat, file_b: matrices/00003.dat, errors:-1 This file doesn't exist at all: matrices/00003_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00003_dr.init.dat, file_b: matrices/00003_dr.init.dat, errors:-1 This file doesn't exist at all: matrices/00007.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00007.dat, file_b: matrices/00007.dat, errors:-1 This file doesn't exist at all: matrices/00004.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00004.dat, file_b: matrices/00004.dat, errors:-1 This file doesn't exist at all: matrices/00002_dr.init.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00002_dr.init.dat, file_b: matrices/00002_dr.init.dat, errors:-1 Test 7: Rereading of sparse files.... FAILED This file doesn't exist at all: aggregate/time_mdmat_rmsd.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/time_mdmat_rmsd.dat, file_b: aggregate/time_mdmat_rmsd.dat, errors:-1 This file doesn't exist at all: aggregate/total_interactions.y.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/total_interactions.y.dat, file_b: aggregate/total_interactions.y.dat, errors:-1 This file doesn't exist at all: aggregate/timeline.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/timeline.dat, file_b: aggregate/timeline.dat, errors:-1 This file doesn't exist at all: aggregate/native_contacts.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/native_contacts.dat, file_b: aggregate/native_contacts.dat, errors:-1 This file doesn't exist at all: aggregate/mdmat_average_rmsf.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/mdmat_average_rmsf.dat, file_b: aggregate/mdmat_average_rmsf.dat, errors:-1 This file doesn't exist at all: aggregate/total_interactions.x.dat. This probably means that CONAN could not run at all. file_a: correct_output/aggregate/total_interactions.x.dat, file_b: aggregate/total_interactions.x.dat, errors:-1 This file doesn't exist at all: matrices/00010.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00010.dat, file_b: matrices/00010.dat, errors:-1 This file doesn't exist at all: matrices/00008.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00008.dat, file_b: matrices/00008.dat, errors:-1 This file doesn't exist at all: matrices/00000.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00000.dat, file_b: matrices/00000.dat, errors:-1 This file doesn't exist at all: matrices/00006.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00006.dat, file_b: matrices/00006.dat, errors:-1 This file doesn't exist at all: matrices/00005.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00005.dat, file_b: matrices/00005.dat, errors:-1 This file doesn't exist at all: matrices/00002.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00002.dat, file_b: matrices/00002.dat, errors:-1 This file doesn't exist at all: matrices/00001.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00001.dat, file_b: matrices/00001.dat, errors:-1 This file doesn't exist at all: matrices/00009.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00009.dat, file_b: matrices/00009.dat, errors:-1 This file doesn't exist at all: matrices/00003.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00003.dat, file_b: matrices/00003.dat, errors:-1 This file doesn't exist at all: matrices/00007.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00007.dat, file_b: matrices/00007.dat, errors:-1 This file doesn't exist at all: matrices/00004.dat. This probably means that CONAN could not run at all. file_a: correct_output/matrices/00004.dat, file_b: matrices/00004.dat, errors:-1 Test 8: Asymmetric mode.... FAILED 7 test(s) failed. The output of the failed tests has been preserved. It is possible that the deviations are minor. The failures are in the following folders: 2_Pearson 3_ClusterTraj 4_ClusterRes 5_Blocking 6_PCA 7_Reread 8_Asymmetric

csabadaday commented 3 years ago

Hi Mattyboi123,

Ironically, the test module is the one that causes the most problems. :(

Could you tell me if this is from the "stable" version 1.0 or the newest commit? The "stable" version's (gulp) test module crashes on zsh but not on bash. I'd suggest you clone the newest commit and just use it, it should work on all Linux shells.

A simpler way would be to just not run the test script. Chances are, conan works just fine, it is the test script's interactions with Linux that fail.

Let me know if this helped and sorry for the inconvenience.

Csaba

Mattyboi123 commented 3 years ago

Hi, I'll need to check which version it is, it was the one on git? the machine I'm trying to run on had very little already installed - not even numpy. I decided to cut my losses on the tests and went ahead and tried to run the ubiquitin unfolding tutorial having installed a numpy version which supports nosetesting as that was required. now the error is returned

Gromacs executable was not found Will create the following number of clusters of frames: 1 2 3 4 5 sh: 1: mdmat: not found Traceback (most recent call last): File "../../conan.py", line 1786, in inputf = open('dmf.xpm') FileNotFoundError: [Errno 2] No such file or directory: 'dmf.xpm'

I thought this might be to do with the verson of gromacs that I have being 2019 and the syntax I have to use to call any gmx function, 'gmx_2019

' so I was just about to skry conan.py and replace all of the instances of 'gmx' with 'gmx_2019' and function calls of gmx like 'mdmat' with 'gmx_2019 mdmat' to see if that worked. I'd take any advice though! On Sun, Dec 13, 2020 at 9:46 PM Csaba Daday wrote: > Hi Mattyboi123, > > Ironically, the test module is the one that causes the most problems. :( > > Could you tell me if this is from the "stable" version 1.0 or the newest > commit? The "stable" version's (gulp) test module crashes on zsh but not on > bash. I'd suggest you clone the newest commit and just use it, it should > work on all Linux shells. > > A simpler way would be to just not run the test script. Chances are, conan > works just fine, it is the test script's interactions with Linux that fail. > > Let me know if this helped and sorry for the inconvenience. > > Csaba > > — > You are receiving this because you authored the thread. > Reply to this email directly, view it on GitHub > , or > unsubscribe > > . >
csabadaday commented 3 years ago

It's best if you install the newest anaconda distribution, it's very practical also for other uses.

Yes I think if you replace "gmx" with "gmx_2019" that will work. Or just add alias gmx='gmx_2019' in your ./.bashrc file.

Mattyboi123 commented 3 years ago

when you say my bashrc file..what do you mean? just at the start of the input fille?

On Sun, Dec 13, 2020 at 10:31 PM Csaba Daday notifications@github.com wrote:

It's best if you install the newest anaconda distribution, it's very practical also for other uses.

Yes I think if you replace "gmx" with "gmx_2019" that will work. Or just add alias gmx='gmx_2019' in your ./.bashrc file.

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/HITS-MBM/conan/issues/5#issuecomment-744079627, or unsubscribe https://github.com/notifications/unsubscribe-auth/AM2MFHWFESZIFCGGXKGYCODSUU6EPANCNFSM4UZZMDLA .

Mattyboi123 commented 3 years ago

I see what bashrc is now, I was unable to make an alias stick, but there was only one instance of gmx in conan.py and changing it to gmx_2019 was sufficient to get the script to run - incredible useful package thanks a lot!

On Sun, Dec 13, 2020 at 10:33 PM Matthew Watson mattyrealboy@gmail.com wrote:

when you say my bashrc file..what do you mean? just at the start of the input fille?

On Sun, Dec 13, 2020 at 10:31 PM Csaba Daday notifications@github.com wrote:

It's best if you install the newest anaconda distribution, it's very practical also for other uses.

Yes I think if you replace "gmx" with "gmx_2019" that will work. Or just add alias gmx='gmx_2019' in your ./.bashrc file.

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Mattyboi123 commented 3 years ago

although its now running on my simulation I get this error at the end

hierarchical... Traceback (most recent call last): File "../../conan.py", line 2090, in call_hierarchical('cluster_trj', vectors, trunc, trunc_inter, rmsd_interframe_cond, nframes, ks_traj, 'Trajectory', time_vec, 'trj', xterm, xres, yterm, yres, asymm, matrices) File "../../conan.py", line 1370, in call_hierarchical plt.figure(figsize=(25, 10)) File "/usr/lib/python3/dist-packages/matplotlib/pyplot.py", line 539, in figure **kwargs) File "/usr/lib/python3/dist-packages/matplotlib/backend_bases.py", line 171, in new_figure_manager return cls.new_figure_manager_given_figure(num, fig) File "/usr/lib/python3/dist-packages/matplotlib/backends/backend_tkagg.py", line 1049, in new_figure_manager_given_figure window = Tk.Tk(className="matplotlib") File "/usr/lib/python3.6/tkinter/init.py", line 2023, in init self.tk = _tkinter.create(screenName, baseName, className, interactive, wantobjects, useTk, sync, use) _tkinter.TclError: no display name and no $DISPLAY environment variable

but I'm not sure what it isn't doing.

On Sun, Dec 13, 2020 at 11:21 PM Matthew Watson mattyrealboy@gmail.com wrote:

I see what bashrc is now, I was unable to make an alias stick, but there was only one instance of gmx in conan.py and changing it to gmx_2019 was sufficient to get the script to run - incredible useful package thanks a lot!

On Sun, Dec 13, 2020 at 10:33 PM Matthew Watson mattyrealboy@gmail.com wrote:

when you say my bashrc file..what do you mean? just at the start of the input fille?

On Sun, Dec 13, 2020 at 10:31 PM Csaba Daday notifications@github.com wrote:

It's best if you install the newest anaconda distribution, it's very practical also for other uses.

Yes I think if you replace "gmx" with "gmx_2019" that will work. Or just add alias gmx='gmx_2019' in your ./.bashrc file.

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csabadaday commented 3 years ago

Hey,

I am not sure either. Could you install an anaconda distribution? It is a python distribution with all packages up to date etc.

Alternatively, assuming you don't want to do any cluster analysis, you can just go on like this. matplotlib is only called there.

Hope this helps!

Csaba

Mattyboi123 commented 3 years ago

yes I've done so now, still having some issues but I'll keep at it for a bit

On Mon, Dec 14, 2020 at 8:43 AM Csaba Daday notifications@github.com wrote:

Hey,

I am not sure either. Could you install an anaconda distribution? It is a python distribution with all packages up to date etc.

Alternatively, assuming you don't want to do any cluster analysis, you can just go on like this. matplotlib is only called there.

Hope this helps!

Csaba

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