Problem installing 2.0.3 from conda

[BCSK93]

Hi,

I've tried using conda to install GoodVibes with the command 'conda install -c patonlab goodvibesand' but couldn't get it to work as described in the documentation.

The following shown up:

Collecting package metadata (current_repodata.json): done Solving environment: failed Collecting package metadata (repodata.json): done Solving environment: failed

PackagesNotFoundError: The following packages are not available from current channels:

• goodvibes

Current channels:

• https://conda.anaconda.org/patonlab/win-64
• https://conda.anaconda.org/patonlab/noarch
• https://repo.anaconda.com/pkgs/main/win-64
• https://repo.anaconda.com/pkgs/main/noarch
• https://repo.anaconda.com/pkgs/r/win-64
• https://repo.anaconda.com/pkgs/r/noarch
• https://repo.anaconda.com/pkgs/msys2/win-64
• https://repo.anaconda.com/pkgs/msys2/noarch

To search for alternate channels that may provide the conda package you're looking for, navigate to

https://anaconda.org

and use the search bar at the top of the page.

If I tried with 'pip install goodvibes' it successfully installed but cant run any file.

It showed the following:

(base) PS>python -m goodvibes -h Usage: main.py [options] .log .log ...

Options: -h, --help show this help message and exit -t TEMP temperature (K) (default 298.15) -q QH Type of quasi-harmonic correction (Grimme or Truhlar) (default Grimme) -f FREQ_CUTOFF Cut-off frequency (wavenumbers) (default = 100) -c CONC concentration (mol/l) (default 1 atm) -v SCALE_FACTOR Frequency scaling factor (default 1) -s SOLV Solvent (H2O, toluene, DMF, AcOH, chloroform) (default none) --spc=SPC Indicates single point corrections (default False) --boltz Show Boltzmann factors --cpu Total CPU time --ti=TI initial temp, final temp, step size (K) --ci=CI initial conc, final conc, step size (mol/l) --xyz write Cartesians to an xyz file (default False) --imag print imaginary frequencies (default False) --cosmo=COSMO-RS filename of a COSMO-RS out file --csv print CSV format (base) PS>python -m goodvibes examples/methylaniline.out -f 100 GoodVibes v2.0.2 2019/06/28 09:16:53 REF: Funes-Ardoiz, I.; Paton, R. S. (2016). GoodVibes: GoodVibes 2.0.2 http://doi.org/10.5281/zenodo.595246 Requested: -f 100

Temperature = 298.15 Kelvin Pressure = 1 atmTraceback (most recent call last): File "C:\ProgramData\Miniconda2\lib\runpy.py", line 174, in _run_module_as_main "main", fname, loader, pkg_name) File "C:\ProgramData\Miniconda2\lib\runpy.py", line 72, in _run_code exec code in run_globals File "C:\ProgramData\Miniconda2\lib\site-packages\goodvibes__main__.py", line 18, in sys.exit(GoodVibes.main()) File "C:\ProgramData\Miniconda2\lib\site-packages\goodvibes\GoodVibes.py", line 556, in main if l_o_t[0].upper() == scal['level'].upper() or l_o_t[0].upper() == scal['level'].replace("-","").upper(): IndexError: list index out of range

I'm using python2.7 in windows

Any solution?

Thanks, Bowie

[bobbypaton]

Regarding the conda installation, currently only the OSX version is available. In the next 1-2 weeks there will be an updated version of goodvibes and we will make sure that this is addressed.

Regarding the pip installation - it looks like everything has been installed correctly! In order to test out the examples, you will also have to download the examples folder onto your local machine (you can download the zipped repository from GitHub and the folder will be inside there). Your current error is because the file examples/methylaniline.out is not in your current working directory. You could always just repeat the examples using one of your own Gaussian output files to hand. For example if you are in a directory with the file "output.log" or "output.out", then you can just run the code as "python -m goodvibes output.log" followed by the options specified in the examples ...

[BCSK93]

Thanks for the reply. I got it up and running now.