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charset=utf-8 Content-Transfer-Encoding: quoted-printable Received-SPF: pass client-ip=185.67.36.66; envelope-from=kyle@posteo.net; helo=mout02.posteo.de X-Spam_score_int: -43 X-Spam_score: -4.4 X-Spam_bar: ---- X-Spam_report: (-4.4 / 5.0 requ) BAYES_00=-1.9, DKIM_SIGNED=0.1, DKIM_VALID=-0.1, DKIM_VALID_AU=-0.1, DKIM_VALID_EF=-0.1, RCVD_IN_DNSWL_MED=-2.3, RCVD_IN_MSPIKE_H2=-0.001, SPF_HELO_NONE=0.001, SPF_PASS=-0.001 autolearn=ham autolearn_force=no X-Spam_action: no action X-BeenThere: help-guix@gnu.org X-Mailman-Version: 2.1.29 Precedence: list List-Id: List-Unsubscribe: , List-Archive: List-Post: X-Migadu-Queue-Id: A954E25EAA X-Spam-Score: -11.96 X-Migadu-Spam-Score: -11.96 X-Migadu-Scanner: scn0.migadu.com List-Help: List-Subscribe: , Errors-To: help-guix-bounces+larch=yhetil.org@gnu.org Sender: help-guix-bounces+larch=yhetil.org@gnu.org X-Migadu-Flow: FLOW_IN X-Migadu-Country: US X-TUID: J1UfP//XGM/1 Simon Tournier writes: > (I let aside the inferior part that you do not need, IMHO.) I hope you are right. I will keep thinking about it and will try to revisit some of my assumptions. > The computational environment you create with Conda is totally > inconsistent in regard to the Python version label. The Conda > resolver works using the version label. Consider this scenario: > > A library X version x.y builds with Python interpreter version p.q and > you are interested by library A depending on library X version x.y and > also by some Python libraries and the Python interpreter version b.d, > then library X is not rebuilt with Python interpreter version b.d. > Somehow, Conda exploits some binary compatibility, roughly what Guix > names grafts. :-) > > Other said, Conda is not building and then serving all the matrix of > possible combinations. Somehow Conda cheats when Guix not. Well, I am > not saying that cheating is not practical, instead I think that by using > this kind of cheat, the reproducibility becomes harder by design because > it lacks a fine control of the complete DAG. That makes sense. However, I see scientists using conda as a way to get up and running quickly with any kind of development environment at all for the packages that interest them. I just wish there was a low complexity path to go from that chaos to a reproducible specification once the scientist has established their proof of concept was a success. That said, I am very impressed by how much complex scientific software is already available in Guix. For example, during this email I was going to make an example of rdkit only to find that it was already packaged!. I had struggled for a long time to get that installed on centos7 outside of a conda environment before I became comfortable with them. Of course, there are still some big gaps in the chemistry packages, especially for widely used for Density Functional Theory-based calculations like ABINIT and Quantum Espresso. I suppose it should only take one person rolling up their sleeves. =3D> https://www.abinit.org/ =3D> https://www.quantum-espresso.org/ > This lead to the other point=E2=80=A6 > >> I'm just wishing that this >> approach will work in the near future. So, please don't let anyone >> include it yet :) > > =E2=80=A6rewrite on the fly the DAG is cheap with Guix but build it is no= t. :-) That makes sense. > I agree that a similar feature as Conda where you can specify the Python > version and a list of Python library, yeah this feature would help > people from Conda in convincing them that Guix is more suitable. > However, for most of the scientific applications I know, the version of > Python is not really something pertinent =E2=80=93 other said, that=E2=80= =99s a fun > feature but useless in practise, IMHO, just a dumb collective practise > inherited from the poor Python ecosystem, and for sure it does not help > for reproducing the computational environment (end of my grumbles :-)). Again, I hope you are right. I really appreciate all your guidance.