cluster:215
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cluster:215 [2023/10/31 14:12] hmeij07 [Miniconda3-py311] |
cluster:215 [2023/11/10 18:15] hmeij07 [Python] |
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| Line 18: | Line 18: | ||
| * python v 3.12.0 | * python v 3.12.0 | ||
| * galario 1.2.2 (no cuda support) | * galario 1.2.2 (no cuda support) | ||
| - | * numpy, scipy, pandas, schwimmbad, emcee, | + | * numpy, scipy, pandas, schwimmbad, emcee, |
| * galario build from source | * galario build from source | ||
| * https:// | * https:// | ||
| * module: python/ | * module: python/ | ||
| + | * hugheslab | ||
| + | * added disutils for mdtraj (sakkas) | ||
| + | * this might still not work but | ||
| + | * mdtraj installed in minicon3-py311 | ||
| + | * both centos7 ands rocky8 versions | ||
| + | |||
| + | < | ||
| + | |||
| + | # had to dig around aiohttp fails | ||
| + | # by installing an older version first | ||
| + | pip3 install aiohttp==3.9.0b0 | ||
| + | |||
| + | # then | ||
| + | pip3 install disutils | ||
| + | Successfully installed asyncio-3.4.3 disutils-1.4.32.post2 | ||
| + | |||
| + | </ | ||
| ===== Miniconda3-py311 ===== | ===== Miniconda3-py311 ===== | ||
| Line 83: | Line 100: | ||
| | | ||
| # pollacklab | # pollacklab | ||
| + | # do not load the module but source this file | ||
| - | # To activate this environment, | + | [hmeij@cottontail2 ~]$ source / |
| - | # | + | |
| - | # $ conda activate sage | + | [hmeij@cottontail2 ~]$ conda activate sage |
| - | # | + | |
| - | # To deactivate an active environment, use | + | (sage) [hmeij@cottontail2 ~]$ sage --version |
| - | # | + | SageMath version 10.0, Release Date: 2023-05-20 |
| - | # $ conda deactivate | + | |
| + | (sage) [hmeij@cottontail2 ~]$ sage | ||
| + | ┌────────────────────────────────────────────────────────────────────┐ | ||
| + | │ SageMath version 10.0, Release Date: 2023-05-20 | ||
| + | │ Using Python 3.11.4. Type " | ||
| + | └────────────────────────────────────────────────────────────────────┘ | ||
| + | sage: exit | ||
| + | (sage) [hmeij@cottontail2 ~]$ conda deactivate | ||
| + | [hmeij@cottontail2 ~]$ | ||
| </ | </ | ||
| + | * **mdtraj** | ||
| + | |||
| + | < | ||
| + | |||
| + | [hmeij@cottontail2 ~]$ which python | ||
| + | / | ||
| + | |||
| + | [hmeij@cottontail2 ~]$ python | ||
| + | Python 3.11.4 (main, Jul 5 2023, 13:45:01) [GCC 11.2.0] on linux | ||
| + | Type " | ||
| + | >>> | ||
| + | >>> | ||
| + | |||
| + | </ | ||
| ===== Pytraj ==== | ===== Pytraj ==== | ||
cluster/215.txt · Last modified: 2024/05/15 13:09 by hmeij07
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