Gentoo Archives: gentoo-science

From: "Honza Macháček" <Hloupy.Honza@×××××××.cz>
To: gentoo-science@l.g.o
Subject: [gentoo-science] Quantum ESPRESSO
Date: Thu, 08 Jun 2006 09:55:00
Message-Id: 4487F396.5040905@centrum.cz
1 I have just manually compiled Quantum ESPRESSO on my Athlon 2500+.
2 Since I have little experience in making ebuilds and not much time for
3 trying, I'm not sure if I can produce anything usable for Bugzilla.
4 Therefore I at least rely, what I did:
5
6 1. Tried playing with the ebuild from Spyderous overlay, thoug I don't
7 have ifc. All my attempts only crippled the ebuild and failed miserably.
8
9 2. Tried manual compilation of the sources from
10 http://www.pwscf.org/download.htm using gfortran of gcc-4.1.1
11 (F90=gfortran ./configure && make all). Died of internal compiler error.
12
13 3. Looked at g95 (http://www.g95.org/src.shtml). Ugly source structure,
14 queer building sequence and essentially no version numbering. May be
15 best installed as an option of gcc (g95 USE flag?).
16
17 4. Looked at the gcc-4.1.1 ebuild. Heavy reading due to heavy use of the
18 toolchain eclass. Gave up ebuild adaptation.
19
20 5. Tried manual compilation of g95 with gcc-4.1.1 sources. Failed.
21
22 6. Tried manual compilation of g95 with gcc-4.0.3 sources, that
23 according to the webpage should work. Success. Installed in /usr/local
24 and added /usr/local/bin/g95 symlink to i686-pc-linux-gnu-g95.
25 Standalone ebuild for g95 would be probably better than merging it with
26 gcc after all, and easier to create too, yet still likely beyond my ability.
27
28 7. Tried manual compilation of ESPRESSO (./configure && make all).
29 Mostly worked, only tools crashed due to metadyn_pp referencing
30 undefined pgopen_.
31
32 8. Found on the web that pgopen should be found in the pgplot package.
33 Tried to emerge that, but failed for the lack of g77.
34
35 9. Mangled pgplot ebuild to recognize g95 and tried emerging again. g95
36 was not accepted by the ebuild.
37
38 10. Mangled pgplot ebuild to recognize gfortran and tried emerging
39 again. Failed due to syntax errors in arguments supplied to GRGI0[1-6]
40 functions.
41
42 11. Turned again to g95. Mangled fortran.eclass to recognize that (and
43 prioritize over gfortran, althoug not stating gfortran in the ebuild
44 might neutralize its default priority as well). Emerged pgplot. g95
45 shouted warnings of ``Inconsistent types (INTEGER(4)/INTEGER(1)) in
46 actual argument lists'' in GRGI0[1-6] functions, but compiled the code.
47
48 12. Tried manual compilation of ESPRESSO (./configure && make all).
49 Mostly worked, only tools crashed due to metadyn_pp referencing
50 undefined pgopen_.
51
52 13. Grepped the ESPRESSO source tree for pgopen_, found nothing. Grepped
53 for pgplot. Found libraries configuration mentioned in
54 pwtools/metadyn_pp.f90, but nowhere in makefiles or the configure script.
55
56 14. Edited make.sys, added -D__PGPLOT to DFLAGS and ``-lm -lc -lpgplot
57 -lX11'' to LIBS. Compiled successfuly.
58
59 Now I have to first learn using ESPRESSO to test, wheather my build
60 actually works. If I manage to sum up my compilation steps into ebuilds
61 and patches, I'll put them on Bugzilla, but I'm affraid I cannot promise
62 that.
63
64 With best regards
65 Honza Macháèek
66 --
67 gentoo-science@g.o mailing list

Replies

Subject Author
Re: [gentoo-science] Quantum ESPRESSO Donnie Berkholz <spyderous@g.o>
Re: [gentoo-science] Quantum ESPRESSO "Honza Macháček" <Hloupy.Honza@×××××××.cz>