Remove pseudopotentials directory

[jtkrogel]

The pseudopotentials directory contains misleading/poor projectors for some potentials, is not comprehensive, and is too large (MB-wise) to keep in the main repo.

Beyond this, the intended home for pseudopotentials is now www.pseudopotentiallibrary.org.

If anyone is aware of a reason we should keep these here, please comment now.

Closes #39

[qmc-robot]

Can one of the maintainers verify this patch?

[qmc-robot]

Can one of the maintainers verify this patch?

[prckent]

OK to test

[ye-luo]

Please check if there is any dead softlink in the tests folder.

[jtkrogel]

I searched for these and I do not see any. So far the policy for tests has been to include all the files you need locally (at least somewhere within tests). We appear to have succeeded at this.

[ye-luo]

The PP reading tests in the Hamiltonian unit test make the CI fail.

[jtkrogel]

Correct. I will see if it can be rerouted to another existing file.

[jtkrogel]

Should be fixed now. Unit tests now pass on my local machine.

[ye-luo]

I found the following.

$ find -name "*.xml" -exec ls -l {} \; | grep ^l |grep pseudopotentials
lrwxrwxrwx 1 yeluo yeluo 39 Apr  8 22:05 ./molecules/FeCO6_b3lyp_pyscf/C.BFD.xml -> ../../../pseudopotentials/BFD/C.BFD.xml
lrwxrwxrwx 1 yeluo yeluo 39 Apr  8 22:05 ./molecules/FeCO6_b3lyp_pyscf/O.BFD.xml -> ../../../pseudopotentials/BFD/O.BFD.xml
lrwxrwxrwx 1 yeluo yeluo 40 Apr  8 22:05 ./molecules/FeCO6_b3lyp_pyscf/Fe.BFD.xml -> ../../../pseudopotentials/BFD/Fe.BFD.xml
lrwxrwxrwx 1 yeluo yeluo 39 Apr  8 22:05 ./molecules/C2_pp/C.BFD.xml -> ../../../pseudopotentials/BFD/C.BFD.xml
lrwxrwxrwx 1 yeluo yeluo 39 Apr  8 22:05 ./molecules/FeCO6_b3lyp_gms/C.BFD.xml -> ../../../pseudopotentials/BFD/C.BFD.xml
lrwxrwxrwx 1 yeluo yeluo 39 Apr  8 22:05 ./molecules/FeCO6_b3lyp_gms/O.BFD.xml -> ../../../pseudopotentials/BFD/O.BFD.xml
lrwxrwxrwx 1 yeluo yeluo 40 Apr  8 22:05 ./molecules/FeCO6_b3lyp_gms/Fe.BFD.xml -> ../../../pseudopotentials/BFD/Fe.BFD.xml

We probably need a pseudopotentials folder under tests in order not to have them randomly.

[prckent]

I agree to put a pseudopotentials_for_tests folder under tests.

[jtkrogel]

How's that?

[ye-luo]

It seems very good. I'm running all the short tests now. If nothing is caught, I will approve and merge the PR.

[ye-luo]

I saw the following error.

Adding Nexus example tests
Error copying directory from "/sandbox/opt/cleanup/jtkrogel/nexus/examples/qmcpack/pseudopotentials" to "/sandbox/opt/cleanup/jtkrogel/build_real/nexus/examples/qmcpack/pseudopotentials".
-- Configuring done

/sandbox/opt/cleanup/jtkrogel is my local folder cloning your branch.

[jtkrogel]

Some pseudopotentials in Nexus examples were apparently symlinked to the pseudopotentials folder. I copied the appropriate files in.

Everything in Nexus should work independently of qmcpack, i.e. only links within nexus and below are allowed.

[ye-luo]

I didn't spot any issue due to PP file change in short tests.