Software packaging problems about qp2

[scemama]

Hello,
if you install OCaml with ./configure -i ocaml, you can't move the installation because some absolute paths are written in files. I have been looking for a solution for a long time and the best I found is to use a singularity or docker container.

[abigcoder04]

Dear scemama,
How to solve this problem with using a singularity? Can you tell me how to solve this problem？I hope to get your reply!

[scemama]

See discussions of issue #180. There are links to singularity build files which could be good starting points for you.

[abigcoder04]

I took a closer look and found that the developer did not use the automatic build method to install ocaml and reported an error while making. Later, the following comment area gave him a solution that still used ./configure -i ocaml.

[abigcoder04]

Hello, if I finished packaging, I re-download install ocaml package path is feasible with ./configure -i ocaml?

[scemama]

Hello, it should work.

[abigcoder04]

Thank you for your answers, scemama!

[abigcoder04]

hello, scemama!
I tried retesting qp on paths other than the installation path, and I have removed the qp package for the installation path, and I tried rerunning. / configure -i ocaml on other paths. The following errors were encountered:

[ERROR] System file /root/install/qp2-2.1.2/external/ocaml-bundle/bootstrap/bin/ocamlc, which package ocaml-bootstrap.4.11.1 depends upon, no longer exists.
The package has been marked as removed, and opam will try to reinstall it if necessary, but you should reinstall its system dependencies first.

[abigcoder04]

hello, scemama!
I tried to package the installed qp and move it to another server and modified it. The path problem in the /bin directory getopt-sample, ocamlbuild, ocamlbuild.byte, ocamlbuild.native. And I also modified the path problem in the /etc directory 00.qp_root.rc, and changed it to the directory where I want to run the currently packaged qp. At this time, I execute ./bin/qpsh can enter the encoding mode of qp. But i can't execute qp create_ezfio -b 6-31g hcn.xyz -o hcn, the system can not recognize. I want to ask if there are other places where the path I have not changed. I hope to get your reply.

[scemama]

Hello,
if the qp command is not recognized, it is that the quantum_package.rc file has not been sourced in the current bash.
Can you tell more about "the system can not recognize"? Can you send the error you get?

[abigcoder04]

I currently package the qp package under the installation path to other paths, and delete the successfully installed qp package under the installation path. Then I have modified the path problems in getopt-sample, ocamlbuild, ocamlbuild.byte, ocamlbuild.native and 00.qp _ root.rc under the new directory qp root directory, and then I execute source quantum_ package.rc. I then execute./bin/qpsh to get into qp encoding mode, and then I execute qp create_ezfio-b 6-31g hcn.xyz-o hcn to get into trouble. Normally if I execute the hcn.xyz example, I execute qp create_ezfio-b 6-31g hcn.xyz-o hcn to generate the hcn file, but in this case the error:
bash : qp_create_ezfio : command not found

[abigcoder04]

Qp software package to run on other machines, is it in addition to these files I changed the directory problem, there are other files in the directory problem I need to modify together ?

[abigcoder04]

hello, scemama!
After I reinstalled ocaml in the new directory, I tried to re-make qp, and the final error of make was as follows :

[2/3] Compiling OCaml tools
make[1]: Entering directory '/root/pkg/quantumpackage-2.1.2-hpc/qp2-2.1.2/ocaml'
ocamlbuild -j 0 -cflags "-g" -lflags "-g" -ocamlopt "opt -O3 -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100" qptypes_generator.byte  -use-ocamlfind
Finished, 0 targets (0 cached) in 00:00:00.
Exception
  Sys_error("/root/pkg/quantumpackage-2.1.2-hpc/qp2-2.1.2/ocaml/qptypes_generator.byte: No such file or directory").
Compilation unsuccessful after building 0 targets (0 cached) in 00:00:00.
make[1]: *** [Makefile:74: qptypes_generator.byte] Error 100
make[1]: Leaving directory '/root/pkg/quantumpackage-2.1.2-hpc/qp2-2.1.2/ocaml'
FAILED: ocaml_target
make -C /root/pkg/quantumpackage-2.1.2-hpc/qp2-2.1.2/ocaml
ninja: build stopped: subcommand failed.
make: *** [Makefile:2: default] Error 1

File qptypes_generator.byte I have generated in the installation directory, packaged to run under other machines encountered this problem, I would like to ask how this file error should be resolved. I hope to get your reply.