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#Lines |
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| .. | | 03-May-2022 | - |
| basis/ | H | 17-Jun-2019 | - | 114,648 | 113,981 |
| documentation/source/ | H | 17-Jun-2019 | - | 633 | 391 |
| mol/ | H | 17-Jun-2019 | - | 5,891 | 5,798 |
| params/ | H | 17-Jun-2019 | - | 461 | 390 |
| source/ | H | 03-May-2022 | - | 190,281 | 130,740 |
| test/ | H | 03-May-2022 | - | 8,447 | 7,049 |
| COPYING | H A D | 17-Jun-2019 | 34.3 KiB | 675 | 553 |
| Doxyfile | H A D | 09-Feb-2019 | 104 KiB | 2,435 | 1,884 |
| Makefile.am | H A D | 17-Jun-2019 | 172 | 4 | 2 |
| Makefile.in | H A D | 17-Jun-2019 | 23.7 KiB | 763 | 671 |
| README | H A D | 09-Feb-2019 | 1.6 KiB | 55 | 35 |
| aclocal.m4 | H A D | 17-Jun-2019 | 40.9 KiB | 1,136 | 1,031 |
| bootstrap.sh | H A D | 09-Feb-2019 | 605 | 19 | 14 |
| compile | H A D | 09-Feb-2019 | 7.2 KiB | 349 | 259 |
| configure | H A D | 17-Jun-2019 | 224.2 KiB | 7,825 | 6,523 |
| configure.ac | H A D | 17-Jun-2019 | 13.7 KiB | 393 | 351 |
| depcomp | H A D | 09-Feb-2019 | 23 KiB | 792 | 502 |
| install-sh | H A D | 09-Feb-2019 | 15 KiB | 519 | 337 |
| missing | H A D | 09-Feb-2019 | 6.7 KiB | 216 | 143 |
| test-driver | H A D | 09-Feb-2019 | 4.5 KiB | 149 | 87 |
| ylwrap | H A D | 09-Feb-2019 | 6.7 KiB | 248 | 143 |
README
1-*- mode: outline -*-
2
3* Usual configuration:
4
5./configure && make
6
7Options can be passed - see config_examples.txt for more information.
8
9* Correctness test:
10
11make check
12
13Verbose variant:
14make check VERBOSE=1
15
16* Benchmark (compiler/architecture):
17
18Following command will run longer and more memory-consuming tests:
19
20make check RUN_BENCHMARK=1
21or even
22make check RUN_BENCHMARK=1 VERBOSE=1 TMPDIR=/scratch
23
24These tests are synthetic and may not be 100% reliable. In particular,
25load balancing in the parallelization is known to be a problem.
26
27More realistic benchmark can be achieved by running
28
29for i in 1 2 3 4; do
30env OMP_NUM_THREADS=$i time source/ergo params/b3lyp.ego
31done
32
33This runs an actual calculation. time will print total execution time
34but also times spent in different parts of the calulcation is of
35interest for the developers. For practical performance, the sum of the
36numbers in the row matters, and the last row is most representative
37for actual calculations.
38
39* Source documentation
40
41Just run doxygen and check out documentation/html/index.html
42
43* Needed for configure & make
44
45c++ compiler
46The BLAS and LAPACK linear algebra libraries are needed unless the --enable-linalgebra-templates configure flag is used.
47The bc calculator program is needed by some of the test scripts.
48
49Additional programs may be needed to compile the code after modifications:
50
51autoconf
52automake
53If you wish to modify the input parser stuff, yacc (or bison) and flex are also needed.
54On a freshly installed Ubuntu 18.04 system, installing the following packages seems enough: automake g++ liblapack-dev make byacc flex
55