Please add the install target

[yurivict]

I have to consult the package() procedure from the Arch port https://aur.archlinux.org/cgit/aur.git/tree/PKGBUILD?h=nwchem-git

Normally makefile should install the package into $(DESTDIR)$(PREFIX), so that such question would not arise.

[edoapra]

Please provide more details about this issue since I am not sure I can understand it.
A practical example might help

[yurivict]

make install should install the project. Currently there is no target install.

[edoapra]

Contributions are welcome.

[jeffhammond]

We will need make install to install not just the binary but the basis set and pseudopotential library folders, although the latter paths are hard-coded into the binary prior to this step, so we need to add a level of indirection or rebuild the relevant object file to know about the installed path and relink the binary. I've had to solve this problem manually enough times that I will try to work on the solution here.

Perhaps it would be better to deprecate the hard-coded library paths and move to using nwchemrc more. We could put nwchemrc in /usr/share/nwchem/ and have the binary look there first, followed by ~/.nwchemrc.

[hjjvandam]

Hi Jeff, Currently you can install .nwchemrc in /etc/nwchemrc to set this as a system wide default. That might help. Huub

…

----------------------------------------------------------------------------------------------------- Hubertus van Dam, 631-344-6020, hvandam@bnl.gov Brookhaven National Laboratory From: Jeff Hammond <notifications@github.com> Reply-To: nwchemgit/nwchem <reply@reply.github.com> Date: Thursday, August 23, 2018 at 3:57 PM To: nwchemgit/nwchem <nwchem@noreply.github.com> Cc: Subscribed <subscribed@noreply.github.com> Subject: Re: [nwchemgit/nwchem] Please add the install target (#52) We will need make install to install not just the binary but the basis set and pseudopotential library folders, although the latter paths are hard-coded into the binary prior to this step, so we need to add a level of indirection or rebuild the relevant object file to know about the installed path and relink the binary. I've had to solve this problem manually enough times that I will try to work on the solution here. Perhaps it would be better to deprecate the hard-coded library paths and move to using nwchemrc more. We could put nwchemrc in /usr/share/nwchem/ and have the binary look there first, followed by ~/.nwchemrc. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub<#52 (comment)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AEcvnn7hCNc7gfT0MgLHh_A2mLxXiCR6ks5uTwkAgaJpZM4WKNH2>.

[yurivict]

Currently you can install .nwchemrc in /etc/nwchemrc to set this as a system wide default. That might help.

The problem that I observed with this is that nwchem attempts to open this file in R/W mode, and this can only succeed as root.

[edoapra]

@yurivict
It's hard to believe that NWChem requires W mode for /etc/nwchemrc. Fedora RPMS are built installing /etc/nwchemrc in r--r--r-- mode and they seem to work fine
https://src.fedoraproject.org/rpms/nwchem/blob/master/f/nwchem.spec

[jeffhammond]

According to GCC docs:

The Fortran standard says that if an OPEN statement is executed without an explicit ACTION= specifier, the default value is processor dependent.

Looking at src/util/util_nwchemrc.F line 108,

        if (ipass.eq.1) then
          call util_getenv('HOME',home)
          nwchrc=home(1:inp_strlen(home))//'/.nwchemrc '
        elseif (ipass.eq.2) then
          nwchrc="/etc/nwchemrc"
        else
          return
        endif
        open(unit=69,file=nwchrc(1:inp_strlen(nwchrc)),
     +       form='formatted',status='old',err=9999)

the action is not specified. Now, I would expect Linux builds to use GCC and thus succeed on the second attempt (ACTION='READ') but perhaps we need to make it explicit.