Ambermini tests fail?

[jchodera]

It looks like ambermini15 is building, but running antechamber -h must return a failure or something.

From Jenkins:

TEST START: ambermini-15.0.0-0
Fetching package metadata: ........
Solving package specifications: .+ antechamber -h
Usage: antechamber -i   input file name
                   -fi  input file format
                   -o   output file name
                   -fo  output file format
                   -c   charge method
                   -cf  charge file name
                   -nc  net molecular charge (int)
                   -a   additional file name
                   -fa  additional file format
                   -ao  additional file operation
                        crd   : only read in coordinate
                        crg   : only read in charge
                        radius: only read in radius
                        name  : only read in atom name
                        type  : only read in atom type
                        bond  : only read in bond type 
                   -m   multiplicity (2S+1), default is 1
                   -rn  residue name, overrides input file, default is MOL
                   -rf  residue toplogy file name in prep input file,
                        default is molecule.res
                   -ch  check file name for gaussian, default is 'molecule'
                   -ek  mopac or sqm keyword, inside a pair of quotes
                   -gk  gaussian job keyword, inside a pair of quotes
                   -gm  gaussian memory keyword, inside a pair of quotes, such as"%mem=1000MB"
                   -gn  gaussian number of processors keyword, inside a pair of quotes, such as "%nproc=8"
                   -gv  add keyword to generate gesp file (for Gaussian 09 only)
                        1    : yes
                        0    : no, the default
                   -ge  gaussian esp file generated by iop(6/50=1), default is g09.gesp
                   -df  am1-bcc precharge flag, 2 - use sqm(default); 0 - use mopac
                   -at  atom type, can be gaff (the default), amber (for PARM94/99/99SB), bcc and sybyl
                   -du  fix duplicate atom names: yes(y)[default] or no(n)
                   -bk  4-character component Id, for ccif
                   -an  adjust atom names: yes(y) or no(n)
                        the default is 'y' for 'mol2' and 'ac' and 'n' for the other formats 
                   -j   atom type and bond type prediction index, default is 4 
                        0    : no assignment
                        1    : atom type 
                        2    : full  bond types 
                        3    : part  bond types 
                        4    : atom and full bond type 
                        5    : atom and part bond type 
                   -s   status information: 0(brief), 1(default) or 2(verbose)
                   -eq  equalizing atomic charge, default is 1 for '-c resp' and '-c bcc' and 0 for the other charge methods 
                        0    : no use
                        1    : by atomic paths 
                        2    : by atomic paths and structural information, i.e. E/Z configurations 
                   -pf  remove intermediate files: yes(y) or no(n)[default]
                   -pl  maximum path length to determin equivalence of atomic charges for resp and bcc,
                        the smaller the value, the faster the algorithm, default is -1 (use full length),
                        set this parameter to 10 to 30 if your molecule is big (# atoms >= 100)
                   -i -o -fi and -fo must appear; others are optional
                   Use 'antechamber -L' to list the supported file formats and charge methods

The following packages will be downloaded:

    package                    |            build
    ---------------------------|-----------------
    ambermini-15.0.0           |                0         8.1 MB

The following NEW packages will be INSTALLED:

    ambermini: 15.0.0-0
    zlib:      1.2.8-0 

TESTS FAILED: ambermini-15.0.0-0

[swails]

Can you open an issue in ambermini for this?

[jchodera]

Oh, sure, will do, though the issue is just that the tests chosen to be included in the omnia conda recipe should be adjusted to eliminate those that return nonzero integers when they actually succeeded.

[jchodera]

Huzzah! https://binstar.org/omnia/ambermini/files