-
Notifications
You must be signed in to change notification settings - Fork 2
277 lines (259 loc) · 12 KB
/
python-tests.yaml
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
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
name: Python workflow Tests
on:
push:
paths:
- biobb_wf_amber_abc_setup/python/workflow.env.yml
- biobb_wf_amber_abc_setup/python/workflow.py
- biobb_wf_amber_abc_setup/python/workflow.yml
- biobb_wf_amber_md_setup/python/workflow.env.yml
- biobb_wf_amber_md_setup/python/workflow.py
- biobb_wf_amber_md_setup/python/workflow.yml
- biobb_wf_amber_md_setup_lig/python/workflow.env.yml
- biobb_wf_amber_md_setup_lig/python/workflow.py
- biobb_wf_amber_md_setup_lig/python/workflow.yml
# - biobb_wf_cmip/python/workflow.env.yml
# - biobb_wf_cmip/python/workflow.py
# - biobb_wf_cmip/python/workflow.yml
- biobb_wf_dna_helparms/python/workflow.env.yml
- biobb_wf_dna_helparms/python/workflow.py
- biobb_wf_dna_helparms/python/workflow.yml
- biobb_wf_flexdyn/python/workflow.env.yml
- biobb_wf_flexdyn/python/workflow.py
- biobb_wf_flexdyn/python/workflow.yml
- biobb_wf_flexserv/python/workflow.env.yml
- biobb_wf_flexserv/python/workflow.py
- biobb_wf_flexserv/python/workflow.yml
- biobb_wf_godmd/python/workflow.env.yml
- biobb_wf_godmd/python/workflow.py
- biobb_wf_godmd/python/workflow.yml
- biobb_wf_ligand_parameterization/python/workflow.env.yml
- biobb_wf_ligand_parameterization/python/workflow.py
- biobb_wf_ligand_parameterization/python/workflow.yml
- biobb_wf_md_setup/python/workflow.env.yml
- biobb_wf_md_setup/python/workflow.py
- biobb_wf_md_setup/python/workflow.yml
- biobb_wf_md_setup_mutations/python/workflow.env.yml
- biobb_wf_md_setup_mutations/python/workflow.py
- biobb_wf_md_setup_mutations/python/workflow.yml
# - biobb_wf_pmx_tutorial/python/workflow.env.yml
# - biobb_wf_pmx_tutorial/python/workflow.py
# - biobb_wf_pmx_tutorial/python/workflow.yml
- biobb_wf_protein_md_analysis/python/workflow.env.yml
- biobb_wf_protein_md_analysis/python/workflow.py
- biobb_wf_protein_md_analysis/python/workflow.yml
- biobb_wf_protein-complex_md_setup/python/workflow.env.yml
- biobb_wf_protein-complex_md_setup/python/workflow.py
- biobb_wf_protein-complex_md_setup/python/workflow.yml
- biobb_wf_structure_checking/python/workflow.env.yml
- biobb_wf_structure_checking/python/workflow.py
- biobb_wf_structure_checking/python/workflow.yml
- biobb_wf_virtual-screening_fpocket/python/workflow.env.yml
- biobb_wf_virtual-screening_fpocket/python/workflow.py
- biobb_wf_virtual-screening_fpocket/python/workflow.yml
workflow_dispatch:
jobs:
filter-files:
name: Filter Files
runs-on: self-hosted
outputs:
biobb_wf_amber_abc_setup_changed: ${{ steps.filter.outputs.biobb_wf_amber_abc_setup }}
biobb_wf_amber_md_setup_changed: ${{ steps.filter.outputs.biobb_wf_amber_md_setup }}
biobb_wf_amber_md_setup_lig_changed: ${{ steps.filter.outputs.biobb_wf_amber_md_setup_lig }}
# biobb_wf_cmip_changed: ${{ steps.filter.outputs.biobb_wf_cmip }}
biobb_wf_dna_helparms_changed: ${{ steps.filter.outputs.biobb_wf_dna_helparms }}
biobb_wf_flexdyn_changed: ${{ steps.filter.outputs.biobb_wf_flexdyn }}
biobb_wf_flexserv_changed: ${{ steps.filter.outputs.biobb_wf_flexserv }}
biobb_wf_godmd_changed: ${{ steps.filter.outputs.biobb_wf_godmd }}
biobb_wf_ligand_parameterization_changed: ${{ steps.filter.outputs.biobb_wf_ligand_parameterization }}
biobb_wf_md_setup_changed: ${{ steps.filter.outputs.biobb_wf_md_setup }}
biobb_wf_md_setup_mutations_changed: ${{ steps.filter.outputs.biobb_wf_md_setup_mutations }}
# biobb_wf_pmx_tutorial_changed: ${{ steps.filter.outputs.biobb_wf_pmx_tutorial }}
biobb_wf_protein_md_analysis_changed: ${{ steps.filter.outputs.biobb_wf_protein_md_analysis }}
biobb_wf_protein-complex_md_setup_changed: ${{ steps.filter.outputs.biobb_wf_protein-complex_md_setup }}
biobb_wf_structure_checking_changed: ${{ steps.filter.outputs.biobb_wf_structure_checking }}
biobb_wf_virtual-screening_fpocket_changed: ${{ steps.filter.outputs.biobb_wf_virtual-screening_fpocket }}
steps:
- name: Filter Changed Files
id: filter
uses: dorny/paths-filter@v3
with:
filters: |
biobb_wf_amber_abc_setup:
- "biobb_wf_amber_abc_setup/python/workflow.env.yml"
- "biobb_wf_amber_abc_setup/python/workflow.py"
- "biobb_wf_amber_abc_setup/python/workflow.yml"
biobb_wf_amber_md_setup:
- "biobb_wf_amber_md_setup/python/workflow.env.yml"
- "biobb_wf_amber_md_setup/python/workflow.py"
- "biobb_wf_amber_md_setup/python/workflow.yml"
biobb_wf_amber_md_setup_lig:
- "biobb_wf_amber_md_setup_lig/python/workflow.env.yml"
- "biobb_wf_amber_md_setup_lig/python/workflow.py"
- "biobb_wf_amber_md_setup_lig/python/workflow.yml"
biobb_wf_cmip:
- "biobb_wf_cmip/python/workflow.env.yml"
- "biobb_wf_cmip/python/workflow.py"
- "biobb_wf_cmip/python/workflow.yml"
biobb_wf_dna_helparms:
- "biobb_wf_dna_helparms/python/workflow.env.yml"
- "biobb_wf_dna_helparms/python/workflow.py"
- "biobb_wf_dna_helparms/python/workflow.yml"
biobb_wf_flexdyn:
- "biobb_wf_flexdyn/python/workflow.env.yml"
- "biobb_wf_flexdyn/python/workflow.py"
- "biobb_wf_flexdyn/python/workflow.yml"
biobb_wf_flexserv:
- "biobb_wf_flexserv/python/workflow.env.yml"
- "biobb_wf_flexserv/python/workflow.py"
- "biobb_wf_flexserv/python/workflow.yml"
biobb_wf_godmd:
- "biobb_wf_godmd/python/workflow.env.yml"
- "biobb_wf_godmd/python/workflow.py"
- "biobb_wf_godmd/python/workflow.yml"
biobb_wf_ligand_parameterization:
- "biobb_wf_ligand_parameterization/python/workflow.env.yml"
- "biobb_wf_ligand_parameterization/python/workflow.py"
- "biobb_wf_ligand_parameterization/python/workflow.yml"
biobb_wf_md_setup:
- "biobb_wf_md_setup/python/workflow.env.yml"
- "biobb_wf_md_setup/python/workflow.py"
- "biobb_wf_md_setup/python/workflow.yml"
biobb_wf_md_setup_mutations:
- "biobb_wf_md_setup_mutations/python/workflow.env.yml"
- "biobb_wf_md_setup_mutations/python/workflow.py"
- "biobb_wf_md_setup_mutations/python/workflow.yml"
biobb_wf_pmx_tutorial:
- "biobb_wf_pmx_tutorial/python/workflow.env.yml"
- "biobb_wf_pmx_tutorial/python/workflow.py"
- "biobb_wf_pmx_tutorial/python/workflow.yml"
biobb_wf_protein_md_analysis:
- "biobb_wf_protein_md_analysis/python/workflow.env.yml"
- "biobb_wf_protein_md_analysis/python/workflow.py"
- "biobb_wf_protein_md_analysis/python/workflow.yml"
biobb_wf_protein-complex_md_setup:
- "biobb_wf_protein-complex_md_setup/python/workflow.env.yml"
- "biobb_wf_protein-complex_md_setup/python/workflow.py"
- "biobb_wf_protein-complex_md_setup/python/workflow.yml"
biobb_wf_structure_checking:
- "biobb_wf_structure_checking/python/workflow.env.yml"
- "biobb_wf_structure_checking/python/workflow.py"
- "biobb_wf_structure_checking/python/workflow.yml"
biobb_wf_virtual-screening_fpocket:
- "biobb_wf_virtual-screening_fpocket/python/workflow.env.yml"
- "biobb_wf_virtual-screening_fpocket/python/workflow.py"
- "biobb_wf_virtual-screening_fpocket/python/workflow.yml"
biobb_wf_amber_abc_setup:
name: biobb_wf_amber_abc_setup
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_amber_abc_setup_changed == 'true'
with:
wf_name: biobb_wf_amber_abc_setup
biobb_wf_amber_md_setup:
name: biobb_wf_amber_md_setup
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_amber_md_setup_changed == 'true'
with:
wf_name: biobb_wf_amber_md_setup
biobb_wf_amber_md_setup_lig:
name: biobb_wf_amber_md_setup_lig
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_amber_md_setup_lig_changed == 'true'
with:
wf_name: biobb_wf_amber_md_setup_lig
biobb_wf_dna_helparms:
name: biobb_wf_dna_helparms
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_dna_helparms_changed == 'true'
with:
wf_name: biobb_wf_dna_helparms
# biobb_wf_cmip:
# name: biobb_wf_cmip
# needs: filter-files
# uses: ./.github/workflows/python-reusable.yaml
# if: needs.filter-files.outputs.biobb_wf_cmip_changed == 'true'
# with:
# wf_name: biobb_wf_cmip
biobb_wf_flexdyn:
name: biobb_wf_flexdyn
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_flexdyn_changed == 'true'
with:
wf_name: biobb_wf_flexdyn
biobb_wf_flexserv:
name: biobb_wf_flexserv
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_flexserv_changed == 'true'
with:
wf_name: biobb_wf_flexserv
biobb_wf_godmd:
name: biobb_wf_godmd
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_godmd_changed == 'true'
with:
wf_name: biobb_wf_godmd
biobb_wf_ligand_parameterization:
name: biobb_wf_ligand_parameterization
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_ligand_parameterization_changed == 'true'
with:
wf_name: biobb_wf_ligand_parameterization
biobb_wf_md_setup:
name: biobb_wf_md_setup
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_md_setup_changed == 'true'
with:
wf_name: biobb_wf_md_setup
runs_on: bsc
biobb_wf_md_setup_mutations:
name: biobb_wf_md_setup_mutations
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_md_setup_mutations_changed == 'true'
with:
wf_name: biobb_wf_md_setup_mutations
runs_on: bsc
# biobb_wf_pmx_tutorial:
# name: biobb_wf_pmx_tutorial
# needs: filter-files
# uses: ./.github/workflows/python-reusable.yaml
# if: needs.filter-files.outputs.biobb_wf_pmx_tutorial_changed == 'true'
# with:
# wf_name: biobb_wf_pmx_tutorial
biobb_wf_protein_md_analysis:
name: biobb_wf_protein_md_analysis
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_protein_md_analysis_changed == 'true'
with:
wf_name: biobb_wf_protein_md_analysis
biobb_wf_protein-complex_md_setup:
name: biobb_wf_protein-complex_md_setup
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_protein-complex_md_setup_changed == 'true'
with:
wf_name: biobb_wf_protein-complex_md_setup
runs_on: bsc
biobb_wf_structure_checking:
name: biobb_wf_structure_checking
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_structure_checking_changed == 'true'
with:
wf_name: biobb_wf_structure_checking
biobb_wf_virtual-screening_fpocket:
name: biobb_wf_virtual-screening_fpocket
needs: filter-files
uses: ./.github/workflows/python-reusable.yaml
if: needs.filter-files.outputs.biobb_wf_virtual-screening_fpocket_changed == 'true'
with:
wf_name: biobb_wf_virtual-screening_fpocket