-
Notifications
You must be signed in to change notification settings - Fork 3
/
main.yml
126 lines (121 loc) · 4.41 KB
/
main.yml
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
---
siesta_version: "v4.1-rc1"
siesta_minor_version: "v4.1"
siesta_src: siesta-{{ siesta_version }}
siesta_src_archive: "{{ siesta_src }}.tar.gz"
siesta_code_folder: "/tmp"
siesta_prefix: "/usr/local"
siesta_data_folder: "{{ siesta_prefix }}/share/siesta"
siesta_url: "https://gitlab.com/siesta-project/siesta/-/archive/{{ siesta_version }}/{{ siesta_src_archive }}"
siesta_topdir: "{{ siesta_code_folder }}/siesta-{{ siesta_version }}"
siesta_enable_netcdf: "1"
siesta_enable_ncdf: "1"
siesta_xmlf90_root: ""
siesta_psml_root: ""
siesta_gridxc_root: ""
siesta_libxc_root: ""
siesta_netcdf_incflags: "-I/usr/include"
siesta_netcdf_libs: "-lnetcdff -lnetcdf"
siesta_blacs_libs: "-lblacsF77init-openmpi -lblacsCinit-openmpi -lblacs-openmpi"
siesta_scalapack_libs: "-lscalapack-openmpi {{ siesta_blacs_libs }}"
siesta_lapack_libs: "-llapack -lblas"
siesta_executables:
- name: siesta
folder: "{{ siesta_prefix }}/Obj"
plugin: siesta.siesta
#
# After a recent upgrade, this program is not compatible with the STM plugin :-(
# The version shipped with siesta-4.0.X is still appropriate
# - name: plstm
# folder: "{{ siesta_prefix }}/Util/STM/simple-stm/plstm"
# plugin: siesta.stm
# Utilities in Util/
siesta_utils:
- name: denchar
dir: Util/Denchar/Src
description: >-
Charge density and wave-function plotting
- name: g2c_ng
dir: Util/Grid
description: >-
Converter from native grid to Cube format
- name: macroave
dir: Util/Macroave/Src
description: >-
Macroscopic averages processor
- name: mprop
dir: Util/COOP
description: >-
COOP/COHP processor
- name: fat
dir: Util/COOP
description: >-
Fat-bands processor
- name: gnubands
dir: Util/Bands
description: >-
Band-structure plotting
- name: eigfat2plot
dir: Util/Bands
description: >-
Fat-bands plotting
- name: tbtrans
dir: Util/TS/TBtrans
description: >-
Transport post-processor
siesta_pps:
# - name: nc-sr-pbe-stringent-0.4
# folder: nc-sr-pbe-stringent-0.4
# file: nc-sr-04_pbe_stringent_psml.tgz
# url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/
# home_page: http://www.pseudo-dojo.org/
# description: >-
# Norm-conserving scalar-relativistic pseudopotentials v0.4 for the PBE
# functional (NC SR ONCVPSP v0.4) from pseudo-dojo.org.
# Accuracy "stringent", format PSML.
# - name: nc-sr-pbe-standard-0.4
# folder: nc-sr-pbe-standard-0.4
# file: nc-sr-04_pbe_standard_psml.tgz
# url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/
# home_page: http://www.pseudo-dojo.org/
# description: >-
# Norm-conserving scalar-relativistic pseudopotentials v0.4 for the PBE
# functional (NC SR ONCVPSP v0.4) from pseudo-dojo.org.
# Accuracy "standard", format PSML.
- name: nc-sr-pbe-standard-0.4
file: nc-sr-04_pbe_standard-psf.tgz
url: https://icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo
home_page: http://www.pseudo-dojo.org/
description: >-
Norm-conserving scalar-relativistic pseudopotentials v0.4 for the PBE
functional (NC SR ONCVPSP v0.4) from pseudo-dojo.org.
Accuracy "standard", format PSF.
# - name: nc-fr-pbe-stringent-0.4
# folder: nc-fr-pbe-stringent-0.4
# file: nc-fr-04_pbe_stringent_psml.tgz
# url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/
# home_page: http://www.pseudo-dojo.org/
# description: >-
# Norm-conserving fully-relativistic pseudopotentials v0.4 for the PBE
# functional (NC FR ONCVPSP v0.4) from pseudo-dojo.org.
# Accuracy "stringent", format PSML.
# - name: nc-fr-pbe-standard-0.4
# folder: nc-fr-pbe-standard-0.4
# file: nc-fr-04_pbe_standard_psml.tgz
# url: http://departments.icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo/
# home_page: http://www.pseudo-dojo.org/
# description: >-
# Norm-conserving fully-relativistic pseudopotentials v0.4 for the PBE
# functional (NC FR ONCVPSP v0.4) FRom pseudo-dojo.org.
# Accuracy "standard", format PSML.
- name: nc-fr-pbe-standard-0.4
file: nc-fr-04_pbe_standard-psf.tgz
url: https://icmab.es/leem/SIESTA_MATERIAL/tmp_PseudoDojo
home_page: http://www.pseudo-dojo.org/
description: >-
Norm-conserving fully-relativistic pseudopotentials v0.4 for the PBE
functional (NC FR ONCVPSP v0.4) FRom pseudo-dojo.org.
Accuracy "standard", format PSF.
siesta_tests:
- h2o
- mno_ldau